CAS 630125-49-4 1-Bromo-3-nitro-5-(trifluoromethyl)benzene (HCID 7015411)

基本情報

CAS: 630125-49-4
標準SMILES: O=[N+]([O-])c1cc(Br)cc(C(F)(F)F)c1
InChIKey: YHTVYRKVFAFVLP-UHFFFAOYSA-N
分子式: C7H3BrF3NO2
平均分子量: 270 g/mol
単同位体質量: 268.9299251

名称と識別子

優先名称: 1-Bromo-3-nitro-5-(trifluoromethyl)benzene
IUPAC: 1-bromo-3-nitro-5-(trifluoromethyl)benzene
現地名: 3-ブロモ-5-ニトロベンゾトリフルオリド
英語名: 3-Bromo-5-nitrobenzotrifluoride
分子式: C7H3BrF3NO2
分子量: 270

名称と別名

1-bromo-3-nitro-5-(trifluoromethyl)benzeneRefChem:430511642-502-83-bromo-5-nitrobenzotrifluoride630125-49-41-Bromo-3-nitro-5-trifluoromethylbenzeneMFCD037887191-Bromo-3-nitro-5-trifluoromethyl-benzeneGS-6875Afoxolaner Impurity 11SY014293B5333

名称をさらに表示

3-ブロモ-5-ニトロベンゾトリフルオリド1-ブロモ-3-ニトロ-5-(トリフルオロメチル)ベンゼン5-Bromo-3-(Trifluoromethyl)nitrobenzeneafoxolaner-008BENZENE,1-BROMO-3-NITRO-55-bromo-3-nitrobenzotrifluoride3-bromo-5-nitrotrifluorotoluene3-Bromine-5-Nitro Benzotrifluoride3-Bromo-5-nitrobenzotrifluoride97%

EN300-19391053-bromo-5-trifluoromethylnitrobenzeneBenzene, 1-bromo-3-nitro-5-(trifluoromethyl)-BCP112803-bromo-1-nitro-5-(trifluoromethyl)benzeneA8702FT-0600888U6FE5HAA43

データベース識別子

CAS: 630125-49-4
PubChem CID: 7015411
DTXSID: DTXSID50426736
UNII: U6FE5HAA43
EC Number: 642-502-8

物性

構造計算による物性

XLogP: 3.3
極性表面積: 45.8 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 0
重原子数: 14
形式電荷: 0
複雑度: 228

物理化学的性質

沸点: 223.7 · 223.7±35.0 °C(Predicted)
比重(密度): 1.788 · 1.788±0.06 g/cm3(Predicted)
屈折率: 1.515 · 1.515
貯蔵温度: Sealed in dry,Room Temperature
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
色: 無色
InChI: InChI=1S/C7H3BrF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H
InChIKey: YHTVYRKVFAFVLP-UHFFFAOYSA-N
SMILES: C1(Br)=CC(C(F)(F)F)=CC([N+]([O-])=O)=C1
CAS データベース: 630125 · 630125-49-4(CAS DataBase Reference)

化学的性質

化学的特性Yellow liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 9 reports by companies from 6 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 CategoriesAcute Tox. 4 (77.8%)

安全データ

hs_code: 29049090
risk_code: 20/21/22-36/37/38-36/38
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-36/37/39-36/37
hazard_class: IRRITANT

化学と産業

応用分野

説明3-Bromo-5-nitrobenzotrifluoride is an important organic synthetic compound and a pharmaceutical intermediate component. It can be used in the preparation of SOS1 degraders and nilotinib hydrochloride.