CAS 65934-74-9 4-Methyl-3-(trifluoromethyl)aniline (HCID 2737715)

基本情報

CAS: 65934-74-9
標準SMILES: Cc1ccc(N)cc1C(F)(F)F
InChIKey: JBCDCYFEJQHTTA-UHFFFAOYSA-N
分子式: C8H8F3N
平均分子量: 175.15 g/mol
単同位体質量: 175.06088392

名称と識別子

優先名称: 4-Methyl-3-(trifluoromethyl)aniline
IUPAC: 4-methyl-3-(trifluoromethyl)aniline
現地名: 4-メチル-3-(トリフルオロメチル)アニリン
英語名: 4-Methyl-3-(trifluoromethyl)aniline
分子式: C8H8F3N
分子量: 175.15

名称と別名

4-Methyl-3-(trifluoromethyl)aniline65934-74-9DTXSID50372224RefChem:294294DTXCID10323257626-514-05-AMINO-2-METHYLBENZOTRIFLUORIDE4-Methyl-3-trifluoromethylanilineMFCD01631582M2659EN300-247234-methyl-3-(trifluoromethyl)phenylamine

名称をさらに表示

4-メチル-3-(トリフルオロメチル)アニリン5-アミノ-2-メチルベンゾトリフルオリドAVAC-010Ponatinib Impurity 133-Trifluoromethyl-p-toluidineMethyl-5-amino-benzotrifluoride5-AMINO-2-METHYLBENZOTRIFLORIDE5-Amino-2-methylbenzotrifuoride4-methyl-3-trifluoromethylanilin2-Methyl-5-aminobenzotrifluoride

Benzenamine, 4-methyl-3-(trifluoromethyl)-4-METHYL-3-TRIFLUOROMETHYL-PHENYLAMINE4-Methyl-5-Trifluoromethylaniline(4-Methyl-3-trifluoromethylphenyl)amine; 3-Trifluoromethyl-4-methylaniline; 4-Amino-2-trifluoromethyltoluene; 4-Methyl-3-(trifluoromethyl)aniline; 4-Methyl-3-(trifluoromethyl)benzenamine4-methyl-3-(trifluoromethyl)benzenamineFT-0619984SCHEMBL171825SCHEMBL4382521

データベース識別子

CAS: 65934-74-9
PubChem CID: 2737715
DTXSID: DTXSID50372224
EC Number: 626-514-0
Nikkaji: J1.375.098J

物性

構造計算による物性

XLogP: 2.5
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: 155

物理化学的性質

沸点: 204 °C · 204 °C(lit.)
比重(密度): 1.22 g/mL · 1.220 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.490(lit.)
闪点: 215 °F · 215 °F
貯蔵温度: 2 · 2-8°C(protect from light)
溶解性: DMSO（微量）、メタノール（微量）
外見: 油
酸解離定数(Pka): 3.81 · 3.81±0.10(Predicted)
比重: 1.24 · 1.240
色: 淡いオレンジ色から薄茶色
BRN: 6776230 · 6776230
InChI: InChI=1S/C8H8F3N/c1-5-2-3-6(12)4-7(5)8(9,10)11/h2-4H,12H2,1H3
InChIKey: JBCDCYFEJQHTTA-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C)C(C(F)(F)F)=C1
CAS データベース: 65934 · 65934-74-9(CAS DataBase Reference)

化学的性質

化学的特性Colorless to light brown crystals

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (13%): 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.