CAS 25666-51-7 2-Trifluoroacetylphenol (HCID 2761164)

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基本情報

CAS: 25666-51-7
標準SMILES: O=C(c1ccccc1O)C(F)(F)F
InChIKey: HZRXGWSUNPYCQM-UHFFFAOYSA-N
分子式: C8H5F3O2
平均分子量: 190.12 g/mol
単同位体質量: 190.02416406

概要

structure in first source

名称と識別子

優先名称: 2-Trifluoroacetylphenol
IUPAC: 2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanone
現地名: 2-トリフルオロアセチルフェノール
英語名: 2-TRIFLUOROACETYLPHENOL
分子式: C8H5F3O2
分子量: 190.12

名称と別名

2-TrifluoroacetylphenolDTXSID90375592RefChem:89508DTXCID9032662025666-51-72,2,2-trifluoro-1-(2-hydroxyphenyl)ethan-1-one2-(trifluoroacetyl)phenol2,2,2-trifluoro-1-(2-hydroxyphenyl)ethanoneMFCD06657950Ethanone, 2,2,2-trifluoro-1-(2-hydroxyphenyl)-trifluoroacetylphenolSCHEMBL7630857

名称をさらに表示

2-トリフルオロアセチルフェノール2’-Hydroxy-2,2,2-trifluoroacetophenone

AKOS005254863FS-17682'-Hydroxy-2,2,2-trifluoroacetophenoneSY063903CS-0269485G74701EN300-1930749F023854

データベース識別子

CAS: 25666-51-7
PubChem CID: 2761164
DTXSID: DTXSID90375592
EC Number: 674-465-9
Nikkaji: J823.118D

物性

構造計算による物性

XLogP: 3
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 200

物理化学的性質

沸点: 92 °C · 92 °C
比重(密度): 1.4 · 1.400±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: liquid
酸解離定数(Pka): 7 · 7.00±0.30(Predicted)
色: Clear, lime/lemon

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2914790090

化学と産業

調製方法 · 1 件

製造方法Preparation in two steps: First, reaction of ethyl trifluoro-acetate with 2-butoxyphenyllithium, itself obtained by reaction of butyllithium with 2-butoxy-1-bromobenzene; then, addition of trifluoroacetic acid in the mixture so obtained (69%).