CAS 328-67-6 3-Bromo-5-(trifluoromethyl)benzoic acid (HCID 11086788)

基本情報

CAS: 328-67-6
標準SMILES: O=C(O)c1cc(Br)cc(C(F)(F)F)c1
InChIKey: AMZBKZQMAZWIJM-UHFFFAOYSA-N
分子式: C8H4BrF3O2
平均分子量: 269.01 g/mol
単同位体質量: 267.93468

名称と識別子

優先名称: 3-Bromo-5-(trifluoromethyl)benzoic acid
IUPAC: 3-bromo-5-(trifluoromethyl)benzoic acid
現地名: 3-ブロモ-5-(トリフルオロメチル)安息香酸
英語名: 3-Bromo-5-(trifluoromethyl)benzoic acid
分子式: C8H4BrF3O2
分子量: 269.02

名称と別名

3-Bromo-5-(trifluoromethyl)benzoic acid328-67-6DTXSID20454763RefChem:277525DTXCID10405582630-026-3Benzoic acid, 3-bromo-5-(trifluoromethyl)-MFCD034121863-Bromo-5-(trifluoromethyl)benzoicacid3-trifluoromethyl-5-bromobenzoic acidAKOS005256161AB14379

名称をさらに表示

3-ブロモ-5-(トリフルオロメチル)安息香酸3-ブロモ-5-トリフルオロメチル安息香酸Bromotrifluoromethylbenzoic acid3-Bromo-5-(trifluoromethyl)benzoic3-Bromo-5-(trifluoromethyl)benzoicaci3-Bromo-5-(trifluoromethyl)benzoic Acid >3-Bromo-5-(trifluoromethyl)benzoic acid ,98%3-Bromo-5-carboxybenzotrifluoride, 5-Bromo-alpha,alpha,alpha-trifluoro-m-toluic acid

AC-39233-bromo-5-trifluoromethylbenzoic acid5-bromo-3-(trifluoromethyl)benzoic acid3-Bromo-5-trifluoromethylbenzoicacid3-Bromo-5-trifluoromethyl-benzoic acidAM200601153-bromo-5-trifluoromethylSCHEMBL494019

データベース識別子

CAS: 328-67-6
PubChem CID: 11086788
DTXSID: DTXSID20454763
EC Number: 630-026-3

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: 14
形式電荷: 0
複雑度: 229

物理化学的性質

融点: 132.3 · 132.3-132.8
沸点: 284.3 · 284.3±40.0 °C(Predicted)
比重(密度): 1.773 · 1.773±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.38 · 3.38±0.10(Predicted)
外見: 個体
色: White to Light yellow
InChI: InChI=1S/C8H4BrF3O2/c9-6-2-4(7(13)14)1-5(3-6)8(10,11)12/h1-3H,(H,13,14)
InChIKey: AMZBKZQMAZWIJM-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(Br)=C1
CAS データベース: 328 · 328-67-6(CAS DataBase Reference)

化学的性質

化学的特性Solid

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 3 reports by companies from 3 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.