5-Bromo-2-(trifluoromethoxy)aniline

HCID 2779367

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 886762-08-9
標準SMILES: Nc1cc(Br)ccc1OC(F)(F)F
InChIKey: FOJWHUFRHXEUBA-UHFFFAOYSA-N
分子式: C7H5BrF3NO
平均分子量: 256.02 g/mol
単同位体質量: 254.95066054

名称と識別子

優先名称: 5-Bromo-2-(trifluoromethoxy)aniline
IUPAC: 5-bromo-2-(trifluoromethoxy)aniline
英語名: 5-Bromo-2-(trifluoromethoxy)aniline
分子式: C7H5BrF3NO
分子量: 256.02

名称と別名

5-bromo-2-(trifluoromethoxy)aniline886762-08-9DTXSID90381416RefChem:533095DTXCID70332441814-497-43-Amino-4-(trifluoromethoxy)BromoBenzeneMFCD040392425-bromo-2-trifluoromethoxyaniline5-Bromo-2-trifluoromethoxy-phenylamineSCHEMBL5263695-bromo-2-trifluoromethoxy aniline

名称をさらに表示

Benzenamine, 5-bromo-2-(trifluoromethoxy)-3-Amino-4-(trifluoromethoxy)bromobenzene98%

TD1079SBB1016542-trifluoromethoxy-5-bromo-phenylamineAKOS0158347832-Amino-4-bromo-trfluoromethoxybenzeneCS-W003143PS-74095-bromo-2-(trifluoromethoxy)phenylamine

データベース識別子

CAS: 886762-08-9
PubChem CID: 2779367
DTXSID: DTXSID90381416
EC Number: 814-497-4

物性

構造計算による物性

XLogP: 3.1
極性表面積: 35.3 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: 13
形式電荷: 0
複雑度: 176

物理化学的性質

沸点: 230.2 · 230.2±35.0 °C(Predicted)
比重(密度): 1.726 · 1.726±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
酸解離定数(Pka): 1.38 · 1.38±0.10(Predicted)
外見: liquid
色: Pale yellow
InChI: InChI=1S/C7H5BrF3NO/c8-4-1-2-6(5(12)3-4)13-7(9,10)11/h1-3H,12H2
InChIKey: FOJWHUFRHXEUBA-UHFFFAOYSA-N
SMILES: C1(N)=CC(Br)=CC=C1OC(F)(F)F

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (90.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P280, P301+P316, P302+P352, P321, P330, P332+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 31 reports by companies from 4 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. 3 (90.3%)

安全データ

ridadr: UN2811
hs_code: 2922500090
hazard_code: Xi

化学と産業

応用分野 · 1 件

使用5-Bromo-2-(trifluoromethoxy)aniline (5-BTA) is a drug with inhibitory activity against cell proliferation and has been shown to be effective in inhibiting the growth of certain cancer cells, such as those expressing tyrosine kinase isoforms. 5-BTA is also capable of blocking cell proliferation through inhibition of other enzymes (e.g., protein kinases). The oral Bioavailability of 5-BTA has been demonstrated in rats and mice. A2780 cells are human lung cancer cells with mutations in the gene encoding tyrosine kinase. Selectivity for tyrosine kinase isoforms was observed in vitro and in vivo.