3-アミノ-5-ブロモベンゾトリフルオリド

3-Bromo-5-(trifluoromethyl)aniline

HCID 2735880

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 54962-75-3
標準SMILES: Nc1cc(Br)cc(C(F)(F)F)c1
InChIKey: HJTLKVYOWNTDPF-UHFFFAOYSA-N
分子式: C7H5BrF3N
平均分子量: 240.02 g/mol
単同位体質量: 238.95574592

名称と識別子

優先名称: 3-Bromo-5-(trifluoromethyl)aniline
IUPAC: 3-bromo-5-(trifluoromethyl)aniline
現地名: 3-アミノ-5-ブロモベンゾトリフルオリド
英語名: 3-Amino-5-bromobenzotrifluoride
分子式: C7H5BrF3N
分子量: 240.02

名称と別名

3-Bromo-5-(trifluoromethyl)aniline54962-75-3EINECS 259-412-6DTXSID80203491RefChem:498828DTXCID80125982259-412-63-Amino-5-bromobenzotrifluoride3-bromo-5-trifluoromethylaniline3-Bromo-5-trifluoromethyl-phenylamine3-BROMO-5-AMINOBENZOTRIFLUORIDEMFCD00236205

名称をさらに表示

3-アミノ-5-ブロモベンゾトリフルオリド3-ブロモ-5-(トリフルオロメチル)ベンゼンアミン3‐ブロモ‐5‐（トリフルオロメチル）ベンゼンアミン3-ブロモ-5-(トリフルオロメチル)アニリン3-ブロモ-5-トリフルオロメチルアニリンafoxolaner-0093-Amino-5-bromobenzoNilotinib Impurity 40afoxolaner Impurity 12Nilotinib Bromo Impurity3-Amino-5-bromobenzotrifL3-amino-5-bromotrifluorotoluene

Benzenamine, 3-bromo-5-(trifluoromethyl)-3-BROMO-5-(TRIFLUOROMETHYL)BENZENAMINE3-Bromo-5-(trifluoromethyl)phenylamineSCHEMBL1346903-bromo-5-trifluoromethyl-aniline3-?Amino-?5-?bromobenzotrifluorid?eAKOS005063748PS-7591

データベース識別子

CAS: 54962-75-3
PubChem CID: 2735880
DTXSID: DTXSID80203491
UNII: 7LQ4G2QG6G
EC Number: 259-412-6
Nikkaji: J326.712A

物性

構造計算による物性

XLogP: 2.8
極性表面積: 26 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

沸点: 220 · 220-223 °C (lit.)
比重(密度): 1.697 g/mL · 1.697 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.528(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
溶解性: クロロホルム（微量）、メタノール（微量）
酸解離定数(Pka): 2.3 · 2.30±0.10(Predicted)
外見: 液体
色: 無色～黄色
InChI: InChI=1S/C7H5BrF3N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
InChIKey: HJTLKVYOWNTDPF-UHFFFAOYSA-N
SMILES: C1(N)=CC(C(F)(F)F)=CC(Br)=C1
CAS データベース: 54962 · 54962-75-3(CAS DataBase Reference)

化学的性質

化学的特性White solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (16.3%): Harmful if swallowed [Warning Acute toxicity, oral]

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 49 reports by companies from 9 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 (16.3%)

安全データ

wgk: 3
hs_code: 29214300
risk_code: 36/37/38
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 6.1
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 2 件

説明3-Amino-5-bromobenzotrifluoride is an organic synthetic reagent or pharmaceutical intermediate component used in the synthesis of other organic compounds such as 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline, fluorinated 2-benzylphthalazine-1 (2H)-one, 1-phthalazinamine and 1-alkoxy/benzyloxyphthalazine derivatives. It can also be used to prepare the targeted anti-cancer drug Nilotinib, which can be used to treat chronic granulocytic leukaemia (CML).

使用3-Amino-5-bromobenzotrifluoride may be used in the synthesis of 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline.