3-フルオロ-5-(トリフルオロメチル)アニリン

3-Amino-5-fluorobenzotrifluoride

HCID 2735913

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 454-67-1
標準SMILES: Nc1cc(F)cc(C(F)(F)F)c1
InChIKey: WQKQODZOQAFYPR-UHFFFAOYSA-N
分子式: C7H5F4N
平均分子量: 179.11 g/mol
単同位体質量: 179.03581204

名称と識別子

優先名称: 3-Amino-5-fluorobenzotrifluoride
IUPAC: 3-fluoro-5-(trifluoromethyl)aniline
現地名: 3-フルオロ-5-(トリフルオロメチル)アニリン
英語名: 3-Amino-5-fluorobenzotrifluoride
分子式: C7H5F4N
分子量: 179.11

名称と別名

3-Amino-5-fluorobenzotrifluoride454-67-13-fluoro-5-trifluoromethylanilineDTXSID30371018RefChem:497394DTXCID00322052630-613-43-fluoro-5-(trifluoromethyl)anilineMFCD000613153-Fluoro-5-trifluoromethyl-phenylamine3-fluoro-5-(trifluoromethyl)phenylamine3-fluoro-5-trifluorobenzenamine

名称をさらに表示

3-フルオロ-5-(トリフルオロメチル)アニリン3-アミノ-5-フルオロベンゾトルオリド3-アミノ-5-フルオロベンゾトリフルオリド3-TriMethyl-5-fluoroaniline3-Amino-5-fluorobenzotrifluoride98%3-Amino-5-fluorobenzotrifluoride 98%3-AMINO-5-FLUORO-TRIFLUOROMETHYLBENZENE3-fluoro-5-(trifluoromethyl)benzenamine3-AMino-5-fluorobenzotrifluoride[3-fluoro-5-(trifluoroMethyl)aniline]3-Fluoro-5-(trifluoromethyl)aniline, alpha,alpha,alpha,5-Tetrafluoro-m-toluidine

Benzenamine, 3-fluoro-5-(trifluoromethyl)-3-Fluoro-5-trifluoromethyl-aniline5-fluoro-3-(trifluoromethyl)anilineSCHEMBL131491SCHEMBL29361649CL8428SBB0283823-Fluoro-5-(trifluoromethyl)-aniline

データベース識別子

CAS: 454-67-1
PubChem CID: 2735913
DTXSID: DTXSID30371018
EC Number: 630-613-4

物性

構造計算による物性

XLogP: 2.2
極性表面積: 26 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: 0
重原子数: 12
形式電荷: 0
複雑度: 156

物理化学的性質

沸点: 186.8 · 186.8±40.0 °C(Predicted)
比重(密度): 1.383 · 1.383±0.06 g/cm3(Predicted)
闪点: 75 °C · 75 °C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: liquid
酸解離定数(Pka): 2.36 · 2.36±0.10(Predicted)
色: Clear, colourless
InChI: InChI=1S/C7H5F4N/c8-5-1-4(7(9,10)11)2-6(12)3-5/h1-3H,12H2
InChIKey: WQKQODZOQAFYPR-UHFFFAOYSA-N
SMILES: C1(N)=CC(C(F)(F)F)=CC(F)=C1
CAS データベース: 454 · 454-67-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.