기본 정보
- 표준 SMILES
Oc1ccc(-c2ccc(O)cc2)cc1- InChIKey
VCCBEIPGXKNHFW-UHFFFAOYSA-N- 분자식
- C12H10O2
- 평균 분자량
- 186.21 g/mol
- 단동위원소 질량
- 186.06807956
이름 및 식별자
- 우선 이름
- 4,4'-Dihydroxybiphenyl
- IUPAC
- 4-(4-hydroxyphenyl)phenol
- 현지명
- 4-4'-다이하이드록시디페닐
- 영어명
- 4,4'-Biphenol
- 분자식
- C12H10O2
- 분자량
- 186.21
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
92-88-6- PubChem CID
- 7112
- DTXSID
DTXSID1029120- ChEMBL
CHEMBL76398- ChEBI
CHEBI:34367- UNII
- R8994A0904
- EC Number
- 202-200-5
- Nikkaji
- J45.978J
물성
구조 계산 물성
- XLogP
- 3.6
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 14
- 형식 전하
- 0
- 복잡도
- 145
실험 및 물리화학적 성질
Physical Description
Dry Powder; Other Solid
Off-white, light beige, or light gray odorless powder; [Acros Organics MSDS]
Kovats Retention Index
1979
2046
물리화학적 성질
- 녹는점
- 280 · 280-282 °C(lit.)
- 끓는 점
- 280.69 °C · 280.69°C (rough estimate)
- 밀도
- 1.22 · 1.22
- 증기압
- 0 Pa · 0Pa at 25℃
- 굴절률
- 1.601 · 1.6010 (estimate)
- 저장 조건
- Sealed in dry,Room Temperature
- 산도 계수 (pKa)
- 9.74 · 9.74±0.26(Predicted)
- 물리적 상태
- 가루
- 색상
- 미색에서 밝은 베이지 또는 밝은 회색까지
- 수용성
- 난용성
- BRN
- 1908886 · 1908886
- 화장품 원료 기능
- 피부의 멜라닌 생성을 줄입니다피부 보호
- InChI
- 1S/C12H10O2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,13-14H
- InChIKey
- VCCBEIPGXKNHFW-UHFFFAOYSA-N
- SMILES
- Oc1ccc(cc1)-c2ccc(O)cc2
- LogP
- 2.7 at · 2.7 at 20℃
- NIST
- p,p'-Biphenol(92-88-6)
- EPA
- 4 · 4,4'-Biphenyldiol (92-88-6)
화학적 성질
Powder
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 0.5% (1 of 211) of reports.
Warning
H312 (44.1%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (26.1%): Causes skin irritation [Warning Skin corrosion/irritation];H317 (55.9%): May cause an allergic skin reaction [Warning Sensitization, Skin];H319 (25.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (25.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation];H411 (18.5%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard];H412 (55.5%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 211 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 211 reports by companies.;There are 14 notifications provided by 210 of 211 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
유해성 정보
Regulatory Information
Chemical: [1,1'-Biphenyl]-4,4'-diol
[1,1'-Biphenyl]-4,4'-diol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of [1,1'-Biphenyl]-4,4'-diol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15910;Status: Active Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22776
Hazards Summary
Showed estrogenic activity in Saccharomyces cerevisiae hER in vivo assays; [EPA - TSCATS] Abnormal urinalysis, reversible gross and histopathological liver changes in males, and no evidence of reproductive or developmental toxicity observed in oral study of rats; [JECDB] May cause skin sensitization; [ECHA REACH Registrations] An irritant; Harmful by skin absorption; [Acros Organics MSDS] See Biphenyl.
Hazard Classes and Categories
Acute Tox. 4 (44.1%);Skin Irrit. 2 (26.1%);Skin Sens. 1 (55.9%);Eye Irrit. 2 (25.6%);STOT SE 3 (25.1%);Aquatic Chronic 2 (18.5%);Aquatic Chronic 3 (55.5%)
Acute toxicity (Dermal) - Category 4;Germ cell mutagenicity - Category 2;Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2
Skin sensitization - Category 1;Hazardous to the aquatic environment (Acute) - Category 2;Hazardous to the aquatic environment (Long-term) - Category 2
독성 정보
규제 정보
Regulatory Information
Chemical: [1,1'-Biphenyl]-4,4'-diol
[1,1'-Biphenyl]-4,4'-diol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of [1,1'-Biphenyl]-4,4'-diol are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 30-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/15910;Status: Active Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22776
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- DV4725000
- ridadr
- 3077
- 독성
- LD50 orl-rat: 9850 mg/kg TXAPA9 28,313,74
- HS 번호
- 29061900
- risk_code
- 21-36/37/38-37/38/68-36
- hazard_code
- Xn
- safety_code
- 26-36-24/25-36/37
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- 2000-3-1561
- Hazard Classifications
- Aquatic Chronic 3Self-heat. 2Skin Sens. 1
- 스토리지 클래스
- 4.2 - Pyrophoric and self-heating hazardous materials
화학 및 산업
용도 및 제조
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing;Plastics Material and Resin Manufacturing
[1,1'-Biphenyl]-4,4'-diol: ACTIVE
응용 분야
용도4,4'-biphenol be used intermediate liquid crystal polymers raw materials. Synthetic polymers, due to its excellent heat resistance, it is used as polyester, urethane modified monomer, polycarbonate, polysulfone, and epoxy resin, for the manufacture of an excellent engineering plastics and composite materials. Antioxidant antioxidants for rubber and plastics. Dye intermediates or petroleum products stabilizer.
제조 방법
생산 방법4,4'-Biphenol can be synthesized in excellent yields by debutylation of 3,3',5,5'-tetra-tert-butyl-4,4'-dihydroxybiphenyl. Other production processes are the alkaline fusion of 4,4'-biphenyldisulfonic acid, the boil down of benzidinebisdiazonium salts, and the decarboxylation of 4,4'-dihydroxybiphenyl-2-carboxylic acid. Symmetrically alkylated 4,4'-dihydroxybiphenyls such as 4,4'-dihydroxy-2,2',3,3',5,5',6,6'-hexamethylbiphenyl are preferably obtained by the oxidative coupling of the corresponding substituted monophenols. Here, diphenoquinones are generally formed in the first step which must be reduced. Phenol itself always gives isomeric mixtures of dihydroxybiphenyls on coupling with various oxidants. These mixtures are also formed by alkaline fusion of 4,4'-dihydroxybiphenylsulfone.
상·하류 제품 정보
상류 원료
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A member of the class of hydroxybiphenyls that is biphenyl with hydroxy groups at positions 4 and 4'.
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