4-(Trifluoromethyl)phenol

HCID 67874
노트반응
부분 구조 검색유사 구조 찾기

기본 정보

CAS
402-45-9
표준 SMILES
Oc1ccc(C(F)(F)F)cc1
InChIKey
BAYGVMXZJBFEMB-UHFFFAOYSA-N
분자식
C7H5F3O
평균 분자량
162.11 g/mol
단동위원소 질량
162.02924944

개요

4-(trifluoromethyl)phenol is a member of the class of (trifluoromethyl)benzenes that is p-cresol in which the methyl group is perfluorinated. It is a metabolite of the drug fluoxetine. It has a role as a drug metabolite and a marine xenobiotic metabolite. It is a member of phenols and a member of (trifluoromethyl)benzenes. It is functionally related to a p-cresol and a (trifluoromethyl)benzene.

이름 및 식별자

우선 이름
4-(Trifluoromethyl)phenol
IUPAC
4-(trifluoromethyl)phenol
영어명
4-Trifluoromethylphenol
분자식
C7H5F3O
분자량
162.11

이름 및 동의어

4-(Trifluoromethyl)phenol402-45-94-Trifluoromethylphenolalpha,alpha,alpha-Trifluoro-p-cresolG8PMO13PO4NSC-88303DTXSID2075392CHEBI:42578TFMP cpdRefChem:527082DTXCID9039733206-945-7
이름 더 보기
TFMPOP-TrifluoromethylTRIFLUORO-PARA-CRESOLFluoxetine Impurity 4Trifluoromethylphenol4-HYDROXYBENZOTRIFLUORI4-trifluorotoluolphenolp-TrifluoroMethylphenylFluoxetine EP Impurity D
4-Hydroxybenzotrifluoridep-trifluoromethylphenolp-HydroxybenzotrifluoridePhenol, 4-(trifluoromethyl)-MFCD000023634-(Trifluoromethyl)-phenolpara-trifluoromethylphenolp-(Trifluoromethyl)phenol radical cation

데이터베이스 식별자

CAS
402-45-9
PubChem CID
67874
DTXSID
DTXSID2075392
ChEMBL
CHEMBL539165
ChEBI
CHEBI:42578
UNII
G8PMO13PO4
EC Number
206-945-7
Nikkaji
J60.107A

물성

구조 계산 물성

XLogP
2.8
극성 표면적
20.2 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
4
회전 가능 결합 수
0
무거운 원자 수
11

실험 및 물리화학적 성질

Drugs · 2건

Pharmaceuticals -> Metabolite of Fluoxetine

Pharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점
45 · 45-47 °C(lit.)
끓는 점
71.5 · 71.5-72 °C (8 mmHg)
밀도
1.3226 · 1.3226 (estimate)
인화점
183 °F · 183 °F
저장 조건
20 °C · Store at <= 20°C.
수용성
물에 불용성

화학적 성질

White to yellowish-brown crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 44% (37 of 84) of reports.

Danger

H228 (53.6%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 84 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Chemical: Phenol, 4-(trifluoromethyl)-

4-Hydroxybenzotrifluoride: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Sol. 1 (53.6%)

안전 데이터

wgk
3
ridadr
UN 2926 4.1/PG 2
HS 번호
29081000
risk_code
22-37/38-41-36/37/38
hazard_code
Xn,Xi
safety_code
26-39-24/25

화학 및 산업

약리 정보

Metabolism/MetabolitesP-Trifluoromethyl phenol is a known human metabolite of (r)-fluoxetine, (s)-fluoxetine, and Fluoxetine.
Tissue LocationsKidney
Cellular LocationsExtracellular

응용 분야

용도Intermediates of Liquid Crystals

일반 설명4-(Trifluoromethyl)phenol molecule, bound at the active site of H61T (His-61→Thr) mutant, shows strong density.

상·하류 제품 정보

공급사100 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

관련 반응

251건
반응 기록 만들기

화합물 노트

불러오는 중…