Bisphenol B

BISPHENOL B · 1-phenylbutane-1,1-diol · 4,4'-(Butane-2,2-diyl)diphenol · 4,4'-(1-methylpropylidene)bisphenol · D8-Bisphenol B · Bisphenol B Solution · C10655670 BisphenoLB · BISHYDROXYPHENYLBUTANE

https://huagongshe.com/ko/chemical/66166

식별자 및 물리적 특성

CAS No.	77-40-7
분자식	C16H18O2
평균 분자량	242.31 g/mol
단동위원소 질량	242.13067982 g/mol
SMILES	CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey	HTVITOHKHWFJKO-UHFFFAOYSA-N
PubChem CID	66166
ChEMBL	CHEMBL371077
ChEBI	CHEBI:34581
EC No.	201-025-1
DTXSID	DTXSID4022442

화학 및 물리적 성질

XLogP	3.9
극성 표면적	40.5
수소 결합 공여자 수	2
수소 결합 수용자 수	2
회전 가능 결합 수	3
무거운 원자 수	18
형식 전하	0
복잡도	226
Color/Form	Crystal or tan granules
용해도	Approximate solubility per 100 g: water <0.1 gApproximate solubility per 100 g: acetone 266 gbenzene 2.3 gcarbon tetrachloride <0.1 gether 133 gmethanol 166 gV.M.P. naphtha <0.1 gDMSO(약간 용해됨), 메탄올(약간 용해됨)
Endocrine Disruptors	Potential endocrine disrupting compound
녹는점	120.5 °C126°C
Food Contact Substances	FCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR
Collision Cross Section	165.8 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID4022442]167.17 Å² [M-H]-
끓는 점	345.14°C (rough estimate)
밀도	1.0537 (rough estimate)
굴절률	1.6000 (estimate)
저장 조건	Inert atmosphere,Room Temperature
물리적 상태	고체
pKa(산도 계수)	10.27±0.10(Predicted)
색상	흰색에서 황백색까지
헨리 상수	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

안전 및 규제

GHS 분류	WarningH302 (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.
규제 정보	Hazard Traits - Endocrine ToxicitySubstance: 4,4'-(1-methylpropylidene)bisphenol
Hazard Classes and Categories	Acute Tox. 4 (95.2%)
처리 방법	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 qualitypotential migration in soil or watereffects on animal and plant lifeand conformance with environmental and public health regulations.
환경 거동	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).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)

용도

In the manufacture of phenolic resins.

제조 및 합성 방법

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.