4-Tert-Butylaniline (HCID 69861)

名称と識別子

優先名称: 4-Tert-Butylaniline
IUPAC: 4-tert-butylaniline
現地名: 4-tert-ブチルアニリン
英語名: 4-tert-Butylaniline
分子式: C10H15N
分子量: 149.23

名称と別名

4-tert-Butylanilinep-tert-Butylanilinep-t-Butylaniline4-t-Butylbenzeneamine4-tert-Butylbenzeneamine4-tert-ButylbenzenamineAniline, p-tert-butyl-DTXSID0048181Aniline, 4-tert-butyl-4-(1,1-dimethylethyl)benzenamineUNII-47H9440ZOW4-(t-Butyl)aniline

名称をさらに表示

4-tert-ブチルアニリンp-tert-ブチルアニリン4-(1,1-ジメチルエチル)ベンゼンアミン4-tert-ブチルフェニルアミン4-(tert-ブチル)アニリン4-t-ブチルアニリン4‐TERT‐ブチルアニリンP-T-ブチルアニリン4-tert-ブチルベンゼンアミンZR DX1&1&1Compound Fr14181BUTTPARK 44\03-77p-tert-ButylanilinTIMTEC-BB SBB0077384-t-Butylaniline 99%

DTXCID602815547H9440ZOWEINECS 212-215-94-Amino-tert-butylbenzeneWRDWWAVNELMWAM-UHFFFAOYSA-RefChem:100509212-215-9InChI=1/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3

データベース識別子

CAS: 769-92-6
PubChem CID: 69861
DTXSID: DTXSID0048181
ChEMBL: CHEMBL1800270
UNII: 47H9440ZOW
EC Number: 212-215-9
Nikkaji: J193.149K

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: 115

実験および物理化学的性質

Kovats Retention Index · 2 件

1270.4

2011

Collision Cross Section147.6 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID0048181]；147.3 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID0048181]

物理化学的性質

融点: 15 · 15-16 °C (lit.)
沸点: 90 · 90-93 °C/3 mmHg (lit.)
比重(密度): 0.937 g/mL · 0.937 g/mL at 25 °C (lit.)
蒸気圧: 5.34 · 5.34-5.77Pa at 25℃
屈折率: 20 · n20/D 1.538(lit.)
闪点: 215 °F · 215 °F
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: 液体
酸解離定数(Pka): 1 · pK1: 3.78(+1) (25°C)
比重: 0.937 · 0.937
色: 透明なオレンジレッドからブラウンがかった
水溶解度: 水に不溶。
BRN: 2205786 · 2205786
InChI: 1S/C10H15N/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,11H2,1-3H3
InChIKey: WRDWWAVNELMWAM-UHFFFAOYSA-N
SMILES: CC(C)(C)c1ccc(N)cc1
LogP: 2.7 · 2.7-2.99
CAS データベース: 769 · 769-92-6(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Tert-butylbenzeneamine(769-92-6)

化学的性質

化学的特性clear orange-red to brownish liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (62.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (11.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (87.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (89.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (46.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (86.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 103 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 2 件

Chemical: Benzenamine, 4-(1,1-dimethylethyl)-

Status: Active Update: 27-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23433

Hazard Classes and CategoriesAcute Tox. 4 (62.1%)；Skin Corr. 1B (11.7%)；Skin Irrit. 2 (87.4%)；Eye Irrit. 2 (89.3%)；Acute Tox. 4 (46.6%)；STOT SE 3 (86.4%)

法規制情報

Regulatory Information · 2 件

Chemical: Benzenamine, 4-(1,1-dimethylethyl)-

Status: Active Update: 27-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23433

安全データ

wgk: 2
hs_code: 29214980
risk_code: 36/37/38
化審法: (3)-206
消防法: 危-4-3-III
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 3 件

用途有機合成原料。

使用4-tert-Butylaniline reacts with formic acid to produce formic acid-(4-tert-butyl-anilide). This reaction could happen in the presence of the solvent of toluene in the condition of heating. 4-tert-Butylaniline is used in the synthesis of 4-tert-Butyl-4,4-dinitrotriphenylamine, new triphenylamine-containing diamine monomer and 2-oxopyrimido[4,5-d]pyrimidin-5(6H)-one.

一般的な説明Schiff base formation reaction between 4-tert-butylaniline and 4-tert-butylbenzaldehyde in ethanol has been carried out using the matrix-assisted laser desorption ionization-chip system.