3-tert-ブチルアニリン

3-tert-Butylaniline

HCID 79334CAS 5369-19-7

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C)(C)c1cccc(N)c1
InChIKey: DPKTVUKEPNBABS-UHFFFAOYSA-N
分子式: C10H15N
平均分子量: 149.23 g/mol
単同位体質量: 149.12044948

名称と識別子

優先名称: 3-tert-Butylaniline
IUPAC: 3-tert-butylaniline
現地名: 3-tert-ブチルアニリン
英語名: 3-(Tert-butyl)aniline
分子式: C10H15N
分子量: 149.23

名称と別名

3-tert-Butylaniline5369-19-7EINECS 226-361-6DTXSID30201942RefChem:505393DTXCID60124433226-361-63-(tert-Butyl)anilineMFCD001250783-tert-butyl-phenylaminem-t-butylanilinem-tert-butylaniline

名称をさらに表示

3-tert-ブチルアニリン3-tert-ブチルフェニルアミン3‐tert‐ブチルアニリン3-(TERT-ブチル)アニリンBUTTPARK 43\57-253-(T-BUTYL)ANILINEAniline, m-tert-butyl-3-tert-Butylaniline >3-tert-Butylaniline 98%3-tert-Butylaniline, 97%

3-tert.butyl-aniline3-(tert-butyl)phenylamineAKOS005256308AS-56713-tert-butylbenzenamine3-tert-butylphenylamineBenzenamine, 3-(1,1-dimethylethyl)-3-(tert-butyl)-aniline

データベース識別子

CAS: 5369-19-7
PubChem CID: 79334
DTXSID: DTXSID30201942
EC Number: 226-361-6
Nikkaji: J217.931H

物性

構造計算による物性

XLogP: 2.7
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 123

物理化学的性質

沸点: 140 °C · 140 °C
比重(密度): 0.942 · 0.942±0.06 g/cm3(Predicted)
屈折率: 1.539 · 1.5390-1.5430
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: clear liquid
酸解離定数(Pka): 4.69 · 4.69±0.10(Predicted)
色: Light orange to Yellow to Green
InChI: 1S/C10H15N/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7H,11H2,1-3H3
InChIKey: DPKTVUKEPNBABS-UHFFFAOYSA-N
SMILES: CC(C)(C)c1cccc(N)c1
CAS データベース: 5369 · 5369-19-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (18.2%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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 11 reports by companies from 8 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 (90.9%)

安全データ

wgk: WGK 3
hs_code: 2921490090
risk_code: 20/21/22-36/37/38-22
化審法: (3)-206
消防法: 危-4-3-III
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36/37/39
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用3-(Tert-butyl)aniline is an important pharmaceutical and pesticide intermediate. The meta-tert-butylphenol obtained by acidification and other steps can be used as a synthetic raw material for the fungicide etoxazole and the antioxidant anoxazole.