4-ヒドロキシベンゾトリフルオリド

4-(Trifluoromethyl)phenol

HCID 67874
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基本情報

CAS
402-45-9
標準SMILES
Oc1ccc(C(F)(F)F)cc1
InChIKey
BAYGVMXZJBFEMB-UHFFFAOYSA-N
分子式
C7H5F3O
平均分子量
162.11 g/mol
単同位体質量
162.02924944

概要

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.

名称と識別子

優先名称
4-(Trifluoromethyl)phenol
IUPAC
4-(trifluoromethyl)phenol
現地名
4-ヒドロキシベンゾトリフルオリド
英語名
4-Trifluoromethylphenol
分子式
C7H5F3O
分子量
162.11

名称と別名

4-(Trifluoromethyl)phenol402-45-94-Trifluoromethylphenolalpha,alpha,alpha-Trifluoro-p-cresolG8PMO13PO4NSC-88303DTXSID2075392CHEBI:42578TFMP cpdRefChem:527082DTXCID9039733206-945-7
名称をさらに表示
4-ヒドロキシベンゾトリフルオリド4-(トリフルオロメチル)フェノールα,α,α-トリフルオロ-p-クレゾールp-トリフルオロメチルフェノールp-ヒドロキシベンゾトリフルオリド4-トリフルオロメチルフェノールp-(トリフルオロメチル)フェノール4‐（トリフルオロメチル）フェノ-ル4‐(トリフルオロメチル)フェノール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

データベース識別子

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

物性

構造計算による物性

XLogP
2.8
極性表面積
20.2 Ų
水素結合供与体数
1
水素結合受容体数
4
回転可能結合数
0
重原子数
11

実験および物理化学的性質

Drugs · 2 件

Pharmaceuticals -> Metabolite of Fluoxetine

Pharmaceuticals -> Listed in ZINC15

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点
45 · 45-47 °C(lit.)
沸点
71.5 · 71.5-72 °C (8 mmHg)
比重(密度)
1.3226 · 1.3226 (estimate)
闪点
183 °F · 183 °F
貯蔵温度
20 °C · Store at <= 20°C.
水溶解度
Insoluble in water

化学的性質

化学的特性White to yellowish-brown crystals

安全と法規制

GHS分類

GHS Classification · 5 件

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.

危険有害性情報

Regulatory Information · 2 件

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%)

安全データ

wgk
3
ridadr
UN 2926 4.1/PG 2
hs_code
29081000
risk_code
22-37/38-41-36/37/38
化審法
(9)-915
hazard_code
Xn,Xi

化学と産業

薬理情報

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

応用分野

使用Intermediates of Liquid Crystals

一般的な説明4-(Trifluoromethyl)phenol molecule, bound at the active site of H61T (His-61→Thr) mutant, shows strong density.

上流・下流製品情報

サプライヤー100 社

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]

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