N-メチル-4-(トリフルオロメチル)アニリン

N-Methyl-4-(trifluoromethyl)aniline

HCID 15099755CAS 22864-65-9

部分構造検索類似構造を探す

基本情報

標準SMILES: CNc1ccc(C(F)(F)F)cc1
InChIKey: UTUYWZJPVLDHJJ-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: N-Methyl-4-(trifluoromethyl)aniline
IUPAC: N-methyl-4-(trifluoromethyl)aniline
現地名: N-メチル-4-(トリフルオロメチル)アニリン
英語名: 4-Trifluoromethyl-N-methylaniline 97
分子式: C8H8F3N
分子量: 175.15

名称と別名

N-methyl-4-(trifluoromethyl)aniline22864-65-9DTXSID30568183RefChem:364477DTXCID40518957626-543-94-(Trifluoromethyl)-N-methylanilineMFCD07369717BENZENAMINE, N-METHYL-4-(TRIFLUOROMETHYL)-N-Methyl-4-trifluoromethylaniline4-TRIFLUOROMETHYL-N-METHYLANILINE 97METHYL-(4-TRIFLUOROMETHYL-PHENYL)-AMINE

名称をさらに表示

N-メチル-4-(トリフルオロメチル)アニリンN-メチル-P-トリフルオロメチルアニリン4-(トリフルオロメチル)-N-メチルアニリンFluoxetine impurity FXT4-(Trifluoromethyl)-N<Fluoxetine impurity FXT-VN-Methyl-4-(trifluoromethyl)4-(Methylamino)benzotrifluorideN-Methyl-p-trifluoromethylaniline4-(Methylamino)benzotrifluoride 98%4-Trifluoromethyl-N-methylaniline 974-(Trifluoromethyl)-N-methylaniline 97%N-Methyl-4-(trifluoromethyl)-benzenamine

CS-M1968N-methyl-p-(trifluoromethyl)anilineAKOS000256655F8883-1311methyl[4-(trifluoromethyl)phenyl]amineSCHEMBL130264SCHEMBL1547498SCHEMBL1776928

データベース識別子

CAS: 22864-65-9
PubChem CID: 15099755
DTXSID: DTXSID30568183
EC Number: 626-543-9
Nikkaji: J1.052.980H

物性

構造計算による物性

XLogP: 2.7
極性表面積: 12 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: 1
重原子数: 12
形式電荷: 0
複雑度: 136

物理化学的性質

沸点: 105 · 105-106 °C/20 mmHg (lit.)
比重(密度): 1.2394 g/mL · 1.2394 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.4888(lit.)
闪点: 210 °F · 210 °F
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: clear liquid
酸解離定数(Pka): 2.58 · 2.58±0.12(Predicted)
色: Colorless to Light orange to Yellow
InChI: 1S/C8H8F3N/c1-12-7-4-2-6(3-5-7)8(9,10)11/h2-5,12H,1H3
InChIKey: UTUYWZJPVLDHJJ-UHFFFAOYSA-N
SMILES: CNc1ccc(cc1)C(F)(F)F

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 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 (97.7%)

安全データ

wgk: 3
hs_code: 2921430090
risk_code: 22-43
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 36/37
Hazard Classifications: Acute Tox. 4 OralSkin Sens. 1
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 1 件

使用4-(Trifluoromethyl)-N-methylaniline is used in the synthesis of Tasquinimod (T007820), an orally active antiangiogenic agent which may inhibit HDAC4 signalling. This affects cancer cell survival thus making this compound and anti-cancer agent.