4-ブロモ-2-(トリフルオロメチル)フェノール

o-Cresol, 4-bromo-alpha,alpha,alpha-trifluoro-

HCID 142784

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 50824-04-9
標準SMILES: Oc1ccc(Br)cc1C(F)(F)F
InChIKey: PDPGERGWEOJVDC-UHFFFAOYSA-N
分子式: C7H4BrF3O
平均分子量: 241 g/mol
単同位体質量: 239.93976

名称と識別子

優先名称: o-Cresol, 4-bromo-alpha,alpha,alpha-trifluoro-
IUPAC: 4-bromo-2-(trifluoromethyl)phenol
現地名: 4-ブロモ-2-(トリフルオロメチル)フェノール
英語名: 4-Bromo-2-(trifluoromethyl)phenol
分子式: C7H4BrF3O
分子量: 241.01

名称と別名

4-Bromo-2-(trifluoromethyl)phenol50824-04-9o-Cresol, 4-bromo-alpha,alpha,alpha-trifluoro-DTXSID40198854RefChem:855227DTXCID00121345642-593-44-Bromo-2-trifluoromethylphenolMFCD056689815-Bromo-2-hydroxybenzotrifluoride4-Bromo-2-(trifluoromethyl);phenol4-bromo-2-(trifluoromethyl)benzenol

名称をさらに表示

4-ブロモ-2-(トリフルオロメチル)フェノール4-ブロモ-2-(トリフルオロメチル)フェノール, 99%4-BroMo-2-(trifluoroMethyl)phenol44-Beromo-2-(trifluoromethyl)benzenol4-Bromo-2-(trifluoromethyl)phenol >5-Bromo-2-hydroxybenzotrifluoride 99%4-broMo -2-three fluorineMethyl phenol4-Bromo-2-(trifluoromethyl)phenol, 4-Bromo-alpha,alpha,alpha-trifluoro-o-cresol

Phenol, 4-bromo-2-(trifluoromethyl)-SCHEMBL414645SCHEMBL15986257SCHEMBL163451864-bromo-2-trifluoromethyl-phenol4-bromo-2-(trifluoro-methyl)phenol4-bromo-2-(trifluoromethyl) phenol4-bromo-2-(trifluoromethyl)-phenol

データベース識別子

CAS: 50824-04-9
PubChem CID: 142784
DTXSID: DTXSID40198854
EC Number: 642-593-4
Nikkaji: J1.221.557F

物性

構造計算による物性

XLogP: 3.1
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: 4
回転可能結合数: 0
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 83 · 83-85°
沸点: 203.4 · 203.4±35.0 °C(Predicted)
比重(密度): 1.752 · 1.752±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 7.41 · 7.41±0.43(Predicted)
外見: 結晶性粉末
色: 白い
InChI: InChI=1S/C7H4BrF3O/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3,12H
InChIKey: PDPGERGWEOJVDC-UHFFFAOYSA-N
SMILES: C1(O)=CC=C(Br)C=C1C(F)(F)F

化学的性質

化学的特性light yellow crystalline

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (77.8%): 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, 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 9 reports by companies from 5 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.