홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

Bisphenol B

HCID 66166
새 노트새 반응견적 요청하기
인쇄 미리보기

데이터를 보충하는 중입니다. 잠시 후 페이지를 새로 고치면 최신 내용을 볼 수 있습니다

기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
77-40-7
표준 SMILES
CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey
HTVITOHKHWFJKO-UHFFFAOYSA-N
분자식
C16H18O2
평균 분자량
242.31 g/mol
단동위원소 질량
242.13067982

개요

Bisphenol B is a bisphenol.

이름 및 식별자

우선 이름
Bisphenol B
IUPAC
4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
영어명
2,2-Bis(4-hydroxyphenyl)butane
분자식
C16H18O2
분자량
242.31

이름 및 동의어

Bisphenol B77-40-72,2-Bis(4-hydroxyphenyl)butane4,4'-(1-Methylpropylidene)bisphenolp,p'-sec-ButylidenediphenolDTXSID40224421RC731TJJADTXCID0024424-[1-(4-hydroxyphenyl)-1-methyl-propyl]phenol4-(1-(4-hydroxyphenyl)-1-methyl-propyl)phenolRefChem:120503201-025-1
이름 더 보기
1-phenylbutane-1,1-diolD8-Bisphenol BBisphenol B SolutionC10655670 BisphenoLBBISHYDROXYPHENYLBUTANEBisphenol B (100μg/mL)Bisphenol B (Standard)
4,4'-(Butane-2,2-diyl)diphenolPhenol, 4,4'-(1-methylpropylidene)bis-bisphenol-BEINECS 201-025-1MFCD00020179CHEMBL3710774-[2-(4-hydroxyphenyl)butan-2-yl]phenol4,4'-sec-Butylidenediphenol

데이터베이스 식별자

CAS
77-40-7
PubChem CID
66166
DTXSID
DTXSID4022442
ChEMBL
CHEMBL371077
ChEBI
CHEBI:34581
UNII
1RC731TJJA
EC Number
201-025-1
Nikkaji
J4.202A

물성

구조 계산 물성보충 중

XLogP
3.9
극성 표면적
40.5 Ų
수소 결합 공여자 수
2
수소 결합 수용자 수
2
회전 가능 결합 수
3
무거운 원자 수
18
형식 전하
0
복잡도
226

실험 및 물리화학적 성질

Color/FormCrystal or tan granules
Solubility · 2건

Approximate solubility per 100 g: water <0.1 g

Approximate solubility per 100 g: acetone 266 g; benzene 2.3 g; carbon tetrachloride <0.1 g; ether 133 g; methanol 166 g; V.M.P. naphtha <0.1 g

Endocrine DisruptorsPotential endocrine disrupting compound
Melting Point120.5 °C
Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Collision Cross Section · 2건

165.8 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4022442]

167.17 Ų [M-H]-

물리화학적 성질

녹는점
126 °C · 126°C
끓는 점
345.14 °C · 345.14°C (rough estimate)
밀도
1.0537 · 1.0537 (rough estimate)
굴절률
1.6 · 1.6000 (estimate)
저장 조건
Inert atmosphere,Room Temperature

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 4건

Warning

H302 (95.2%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Hazard Traits - Endocrine Toxicity

Substance: 4,4'-(1-methylpropylidene)bisphenol

Hazard Classes and CategoriesAcute Tox. 4 (95.2%)

안전 및 보호

Disposal Methods · 1건

SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational harm/injury/toxicity or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal and plant life; and conformance with environmental and public health regulations.

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 7.4X10+4(SRC), determined from a structure estimation method(2), indicates that bisphenol B is expected to have to be immobile in soil(SRC). Volatilization of bisphenol B from moist soil surfaces is not expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.2X10-11 atm-cu m/mole(SRC), using a fragment constant estimation method(2). Bisphenol B is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.5X10-7 mm Hg at 25 °C(SRC), determined from a fragment constant method(2). Results of aerobic river die-away tests and anaerobic sediment tests suggest that biodegradation of bisphenol B occurs slowly(3).

화학 및 산업

약리 정보

Metabolism/Metabolites · 1건

/The researchers/ previously demonstrated that the estrogenicity of either bisphenol A [BPA; 2,2-bis(4-hydroxyphenyl)propane] or bisphenol B [BPB; 2,2-bis(4-hydroxyphenyl)butane] was increased several times after incubation with rat liver S9 fraction. This metabolic activation, requiring both microsomal and cytosolic fractions, was observed with not only rat liver, but also human, monkey, and mouse liver S9 fractions. To characterize the active metabolites of BPA and BPB, /the researchers/ investigated the structures of the isolated active metabolites by negative mode LC/MS/MS and GC/MS. The active metabolite of BPA gave a negative mass peak at [M-H](-) 267 on LC/MS and a single daughter ion at m/z 133 on MS/MS analysis, suggesting an isopropenylphenol dimer structure. Finally, this active metabolite was confirmed to be identical with authentic 4-methyl-2,4-bis(p-hydroxyphenyl)pent-1-ene (MBP) by means of various instrumental analyses. The corresponding peaks of the BPB metabolite were [M-H](-) 295 and m/z 147, respectively, suggesting an isobutenylphenol dimer structure. Further, coincubation of BPA and BPB with rat liver S9 afforded an additional active metabolite(s), which gave a negative mass peak at [M-H](-) 281 and two daughter ion peaks at m/z 133 and m/z 147 on MS/MS analysis. These results strongly suggest that the active metabolite of either BPA or BPB might be formed by recombination of a radical fragment, a one-electron oxidation product of carbon-phenyl bond cleavage. It is noteworthy that the estrogenic activity of MBP, the active metabolite of BPA, is much more potent than that of the parent BPA in several assays, including two reporter assays using a recombinant yeast expressing human estrogen receptor alpha and an MCF-7-transfected firefly luciferase plasmid.

용도 및 제조

Uses · 2건

In the manufacture of phenolic resins.

Manufacture of polycarbonate resin

Methods of Manufacturing... Prepared from phenol and ethyl methyl ketone

응용 분야

용도In the manufacture of phenolic resins.

관련 반응

5건
반응 기록 만들기
HRID 231386 반응식
HRID 231386반응물로uspto-grants-1989_07
HRID 442468 반응식
HRID 442468반응물로uspto-grants-1977_08
HRID 1196649 반응식
HRID 1196649반응물로uspto-grants-1992_05
HRID 1583470 반응식
HRID 1583470생성물로uspto-grants-1985_11
HRID 1897395 반응식
HRID 1897395반응물로uspto-grants-2013_08

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
용해도
DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태
고체
산도 계수 (pKa)
10.27 · 10.27±0.10(Predicted)
색상
흰색에서 황백색까지
Henry's Law Constant
8.2 · 8.2×105 mol/(m3Pa) at 25℃, HSDB (2015)
InChI
InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
InChIKey
HTVITOHKHWFJKO-UHFFFAOYSA-N
SMILES
C(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)(C)CC

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 7.4X10+4(SRC), determined from a structure estimation method(2), indicates that bisphenol B is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is not expected(3) based upon an estimated Henry's Law constant of 1.2X10-11 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Bisphenol B is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(3). Phenols can undergo sensitized photo-oxidation in surface waters exposed to sunlight via reaction with hydroxyl and peroxy radicals with half-lives on the order of days to weeks at the water surface(4); therefore, photo-oxidation may be an important fate process for bisphenol B in natural water(SRC). According to a classification scheme(5), an estimated BCF of 250(SRC), from an estimated log Kow of 4.13(2) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is high(SRC). Results of aerobic river die-away tests and anaerobic sediment tests suggest that biodegradation of bisphenol B occurs slowly(6).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), bisphenol B, which has an estimated vapor pressure of 2.5X10-7 mm Hg at 25 °C((SRC), determined from a fragment constant method(2), will exist in both the vapor and particulate phases in the ambient atmosphere. Vapor-phase bisphenol B is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 5 hours(SRC), calculated from its rate constant of 8.2X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(2). Particulate-phase bisphenol B may be removed from the air by wet and dry deposition(SRC).

Food Survey Values · 1건

Bisphenol B was detected in 9 of 42 tomato samples, at concentrations of 27.1 to 85.7 ug/kg, in samples of peeled canned tomatoes collected from Italian supermarkets. Of the total of 42 tested tomato samples, BPB was detected in 9 samples (21.4%). BPA and BPB were simultaneously present in 8 of the analyzed samples(1).

Toxicity Summary · 1건

IDENTIFICATION AND USE: Bisphenol B is a crystaline or tan granulular substance which is insoluble in water; soluble in acetone; benzene ; ether; methanol; slightly soluble in carbon tetrachloride and naphtha. It is used in the the manufacture of phenolic and polycarbonate resins. HUMAN EXPOSURE AND TOXICITY: Occupational exposure to bisphenol B may occur through dermal contact with this compound at workplaces where it is produced or used. Monitoring and use data indicate that the general population may be exposed to bisphenol B by ingestion of food and dermal contact with this compound or other products containing bisphenol B. ANIMAL STUDIES: In this study, the ability of certain EDCs, bisphenol A (BPA), bisphenol B (BPB), bisphenol F (BPF), 4-n Nonylphenol (NP) and Octylphenol (OP), was investigated to interfere with specific cellular processes, namely, proliferation, by using MCF-7 breast carcinoma cells, and murine bone marrow dendritic cells. The data was correlated on cell growth with the stimulation of cell cycle progression, which could become a step in the development of cancer, and data established a proliferation ranking between the tested EDCs: NP>BPA>OP>BPB>BPF. In addition, the ability of NP, BPA and OP was investigated to induce the differentiation of dendritic cells. The differentiation and activation of these cells could affect a well-regulated immune response and determine an allergic sensitization. It was found that BPA and NP were active in determining differentiation.

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of bisphenol B can be estimated to be 7.4X10+4(SRC). According to a classification scheme(2), this estimated Koc value suggests that bisphenol B is expected to be immobile in soil. The estimated pKa of bisphenol B is 10.2(3), indicating that this compound will exist predominately in the non-ionized form in the environment(SRC); the anion form of bisphenol B in not expected to adsorb more strongly to soils containing organic carbon and clay than the neutral counterpart(3).

Artificial Pollution Sources · 1건

Bisphenol B's production and use in the manufacture of phenolic and polycarbonate resins(1,2) may result in its release to the environment through various waste streams(SRC). Bisphenol B can be released from resin linings used as corrosion inhibitors to coat cans in the food industry(2).

Environmental Biodegradation · 1건

AEROBIC: In 22-day aerobic river die-away tests using several river water samples in 24 microcosms, bisphenol B showed no degradation in 12 microcosms and incomplete degradation in 12 microcosms. In anaerobic biodegradation tests using pond sediment, bisphenol B showed no degradation over the initial 60 days of incubation; after 84 days, approximately 60% of initial bisphenol B still remained(1).

Environmental Bioconcentration · 1건

An estimated BCF of 250 was calculated in fish for bisphenol B(SRC), using an estimated log Kow of 4.13(1) and a regression-derived equation(1). According to a classification scheme(2), this BCF suggests the potential for bioconcentration in aquatic organisms is high(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for bisphenol B is estimated as 1.2X10-11 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that Bisphenol B is expected to be essentially nonvolatile from water surfaces(2). Bisphenol B's Henry's Law constant indicates that volatilization from moist soil surfaces is not expected to occur(SRC). Bisphenol B is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.5X10-7 mm Hg(SRC), determined from a fragment constant method(1).

Non-Human Toxicity Excerpts · 3건

/ENDOCRINE MODULATION/ The endocrine-disrupting activities of bisphenol A (BPA) and 19 related compounds were comparatively examined by means of different in vitro and in vivo reporter assays. BPA and some related compounds exhibited estrogenic activity in human breast cancer cell line MCF-7, but there were remarkable differences in activity. Tetrachlorobisphenol A (TCBPA) showed the highest activity, followed by bisphenol B, BPA, and tetramethylbisphenol A (TMBPA); 2,2-bis(4-hydroxyphenyl)-1-propanol, 1,1-bis(4-hydroxyphenyl)propionic acid and 2,2-diphenylpropane showed little or no activity. Anti-estrogenic activity against 17beta-estradiol was observed with TMBPA and tetrabromobisphenol A (TBBPA). TCBPA, TBBPA, and BPA gave positive responses in the in vivo uterotrophic assay using ovariectomized mice. In contrast, BPA and some related compounds showed significant inhibitory effects on the androgenic activity of 5alpha-dihydrotestosterone in mouse fibroblast cell line NIH3T3. TMBPA showed the highest antagonistic activity, followed by bisphenol AF, bisphenol AD, bisphenol B, and BPA. However, TBBPA, TCBPA, and 2,2-diphenylpropane were inactive. TBBPA, TCBPA, TMBPA, and 3,3'-dimethylbisphenol A exhibited significant thyroid hormonal activity towards rat pituitary cell line GH3, which releases growth hormone in a thyroid hormone-dependent manner. However, BPA and other derivatives did not show such activity. The results suggest that the 4-hydroxyl group of the A-phenyl ring and the B-phenyl ring of BPA derivatives are required for these hormonal activities, and substituents at the 3,5-positions of the phenyl rings and the bridging alkyl moiety markedly influence the activities.

/ALTERNATIVE and IN VITRO TESTS/ The estrogenic activities of 13 Bisphenol-A (BPA)-related chemicals for development of new polymers by three in vitro bioassay have been examined in the presence and absence of a post-mitochondrial metabolizing system (S9 mix). BPA, Bisphenol-B (BPB), Bisphenol-F (BPF), Bisphenol-S (BPS), 4,4-ethylidenebisphenol (BP1), 4,4-dihydroxybenzophenone (BP2), 2,2-bis (4-hydroxyphenyl)-hexafluoropropane (BP3), 4,4-(1,4-phenylenediisopropylidene) bisphenol (BP4), 4,4-cyclohexylidenebisphenol (BP5), 4,4-dihydroxydiphenyl ether (BP6), 4-hydroxydiphenylmethane (BP7), 4-cumylphenol (BP8) and 4,4-dihydroxydiphenyl sulfide (BP9) were each diluted with dimethyl sulfoxide to final concentrations ranging from 10(-7) to 10(-3) M in both the yeast two-hybrid system and in a fluorescence polarization system. Dilutions of 10(-9) to 10(-4) M were assayed in the E-screen, respectively. Except for BPS and BP4, the chemicals tested showed estrogenic activity in the absence of cut S9 mix preparation and the activity was enhanced with S9 mix. BPS, which was initially negative, was active with S9 mix in the yeast two-hybrid system. BP2 was weakly estrogenic with or without S9 mix. Chemicals other than BP2 were positive in the competition binding assay. All chemicals tested showed estrogenic activity in the E-screen, the concentration level of which was 10(4) times lower than those of the other two assays.

/ALTERNATIVE and IN VITRO TESTS/ Endocrine disruptor chemicals (EDCs), which are predominantly present in the environment, are able to mimic or antagonise the biological activity of hormones primarily through the interaction with specific receptors. The main consequences are adverse effects on the growth and development of reproductive organs, the induction of cancer and effects on neuronal differentiation. In this study, /the researchers/ investigated the ability of certain EDCs, Bisphenol A (BPA), Bisphenol B (BPB), Bisphenol F (BPF), 4-n Nonylphenol (NP) and Octylphenol (OP), belonging to a homogeneous group of phenol origin, to interfere with specific cellular processes, namely, proliferation, by using MCF-7 breast carcinoma cells, and differentiation, by using murine bone marrow dendritic cells. /The researchers/ correlated the data on cell growth with the stimulation of cell cycle progression, which could become a step in the development of cancer, and /the researchers/ established a proliferation ranking between the tested EDCs: NP>BPA>OP>BPB>BPF. In addition, /the researchers/ investigated the ability of NP, BPA and OP to induce the differentiation of dendritic cells, the powerful antigen-presenting cells of the immune system. The differentiation and activation of these cells could affect a well-regulated immune response and determine an allergic sensitisation. We found that BPA and NP were active in determining differentiation.

Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of bisphenol B with photochemically-produced hydroxyl radicals has been estimated as 8.2X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1). This corresponds to an atmospheric half-life of about 5 hours at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). Bisphenol B is not expected to undergo hydrolysis in the environment due to the lack of functional groups that hydrolyze under environmental conditions(2). Phenols can undergo sensitized photo-oxidation in surface waters exposed to sunlight via reaction with hydroxyl and peroxy (RO2) radicals with half-lives on the order of days to weeks at the water surface(3); therefore, photo-oxidation may be an important fate process for bisphenol B in natural water(SRC).

Probable Routes of Human Exposure · 1건

Occupational exposure to bisphenol B may occur through dermal contact with this compound at workplaces where bisphenol B is produced or used. Monitoring and use data indicate that the general population may be exposed to bisphenol B via ingestion of food and dermal contact with this compound or other products containing bisphenol B. (SRC)

Environmental Fate/Exposure Summary · 1건

Bisphenol B's production and use in the manufacture of phenolic and polycarbonate resins may result in its release to the environment through various waste streams. Bisphenol B can be released from resin linings used as corrosion inhibitors to coat cans in the food industry. If released to air, an estimated vapor pressure of 2.5X10-7 mm Hg at 25 °C indicates bisphenol B will exist in both the vapor and particulate phases in the atmosphere. Vapor-phase bisphenol B will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 5 hours. Particulate-phase bisphenol B will be removed from the atmosphere by wet and dry deposition. If released to soil, Bisphenol B is expected to have no mobility based upon an estimated Koc of 7.4X10+4. Volatilization from moist soil surfaces is not expected to be an important fate process based upon an estimated Henry's Law constant of 1.2X10-11 atm-cu m/mole. Bisphenol B is not expected to volatilize from dry soil surfaces based upon its vapor pressure. Results of aerobic river die-away tests and anaerobic sediment tests suggest that biodegradation of bisphenol B occurs slowly. If released into water, bisphenol B is expected to adsorb to suspended solids and sediment based upon the estimated Koc. Volatilization from water surfaces is not expected to be an important fate process based upon this compound's estimated Henry's Law constant. An estimated BCF of 250 suggests the potential for bioconcentration in aquatic organisms is high. Hydrolysis is not expected to be an important environmental fate process since this compound lacks functional groups that hydrolyze under environmental conditions. Sensitized photo-oxidation may be an important fate process for bisphenol B in sunlit natural water. Occupational exposure to bisphenol B may occur through dermal contact with this compound at workplaces where bisphenol B is produced or used. Monitoring and use data indicate that the general population may be exposed to bisphenol B via ingestion of food and dermal contact with this compound in consumer products containing bisphenol B. (SRC)

안전 데이터

wgk
WGK 3
rtecs
SM1210200
HS 번호
29242995
risk_code
36/37/38
safety_code
26-36/37/39
위험 등급
IRRITANT
Hazard Classifications
Acute Tox. 4 OralAquatic Chronic 4Eye Irrit. 2
스토리지 클래스
11 - Combustible Solids
유해 물질 데이터
77-40-7(Hazardous Substances Data)

제조 방법

Using phenol and 2-butanone as raw materials, and with sulfuric acid as the catalytic agent, under heating conditions, through condensation reaction, can obtain2,2-Bis(4-hydroxyphenyl)butane.

상·하류 제품 정보

상류 원료

메틸에틸케톤페놀