2-フルオロ-3-(トリフルオロメチル)フェノール

2-Fluoro-3-(trifluoromethyl)phenol

HCID 2737586CAS 207291-85-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Oc1cccc(C(F)(F)F)c1F
InChIKey: DOICLFHNNMXINV-UHFFFAOYSA-N
分子式: C7H4F4O
平均分子量: 180.1 g/mol
単同位体質量: 180.0198274

名称と識別子

優先名称: 2-Fluoro-3-(trifluoromethyl)phenol
IUPAC: 2-fluoro-3-(trifluoromethyl)phenol
現地名: 2-フルオロ-3-(トリフルオロメチル)フェノール
英語名: 2-FLUORO-3-(TRIFLUOROMETHYL)PHENOL
分子式: C7H4F4O
分子量: 180.1

名称と別名

2-Fluoro-3-(trifluoromethyl)phenol207291-85-8DTXSID60372159RefChem:87055DTXCID70323192623-667-5DOICLFHNNMXINV-UHFFFAOYSA-NPhenol, 2-fluoro-3-(trifluoromethyl)-MFCD000835542-Fluoro-3-hydroxybenzotrifluorideA814840SCHEMBL1125329

名称をさらに表示

2-フルオロ-3-(トリフルオロメチル)フェノール2-フルオロ-3-ヒドロキシベンゾトリフルオリドFluorotrifluoromethylphenol2-Fluoro-3-(trifluoromethyl)phenol98%2-Fluoro-3-(trifluoromethyl)phenol 98%2-Fluoro-3-hydroxybenzotrifluoride 98%2-FLUORO-3-(TRIFLUOROMETHYL)PHENOL ISO 9001：2015 REACH3-fluoro-2-(trifluoromethyl)-4-pyridinecarboxylic acid2-Fluoro-3-(trifluoromethyl)phenol, alpha,alpha,alpha,2-Tetrafluoro-m-cresol

SCHEMBL20516522-fluoro-3-trifluoromethylphenol2-fluoro-3-(trifluoromethyl)-phenolSBB089620AKOS006220720PS-11658SY0624272-Fluoro-3-(trifluoromethyl)phenol, 97%

データベース識別子

CAS: 207291-85-8
PubChem CID: 2737586
DTXSID: DTXSID60372159
EC Number: 623-667-5

物性

構造計算による物性

XLogP: 2.6
極性表面積: 20.2 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: 0
重原子数: 12
形式電荷: 0
複雑度: 156

実験および物理化学的性質

Kovats Retention Index954.8

物理化学的性質

沸点: 122 °C · 122 °C (lit.)
比重(密度): 1.431 g/mL · 1.431 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.443(lit.)
闪点: 143 °F · 143 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: low melting solid / liquid
酸解離定数(Pka): 7.704 · 7.704±0.10(predicted)
色: Clear, colourless
InChI: 1S/C7H4F4O/c8-6-4(7(9,10)11)2-1-3-5(6)12/h1-3,12H
InChIKey: DOICLFHNNMXINV-UHFFFAOYSA-N
SMILES: Oc1cccc(c1F)C(F)(F)F
CAS データベース: 207291 · 207291-85-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (97.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (97.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2908190090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,T
safety_code: 26-36
hazard_class: TOXIC
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects