4-シクロヘキシルベンゼンアミン

4-Cyclohexylbenzenamine

HCID 80764CAS 6373-50-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Nc1ccc(C2CCCCC2)cc1
InChIKey: JLNMBIKJQAKQBH-UHFFFAOYSA-N
分子式: C12H17N
平均分子量: 175.27 g/mol
単同位体質量: 175.13609954

概要

analgesic activity

名称と識別子

優先名称: 4-Cyclohexylbenzenamine
IUPAC: 4-cyclohexylaniline
現地名: 4-シクロヘキシルベンゼンアミン
英語名: 4-Cyclohexylaniline
分子式: C12H17N
分子量: 175.27

名称と別名

4-Cyclohexylaniline6373-50-84-cyclohexylbenzenamine4-cyclohexylphenylamineZED2J2DT8RDTXSID60213154RefChem:522332DTXCID60135645228-918-9Benzenamine, 4-cyclohexyl-Aniline, p-cyclohexyl-p-Cyclohexylaniline

名称をさらに表示

4-シクロヘキシルベンゼンアミン4-シクロヘキシルアニリンP-シクロヘキシルアニリンBUTTPARK 92\50-684-Cyclohexylaniline,97%4-cyclohexylibenzenamineBenzenaMine,4-cyclohexyl-(p-Cyclohexylphenyl)amine

(4-Cyclohexylphenyl)amineMFCD000014544-Cyclohexyl-phenylamine4-cyclohexyl phenylamineEINECS 228-918-9BBL023570STL353499BP-21493

データベース識別子

CAS: 6373-50-8
PubChem CID: 80764
DTXSID: DTXSID60213154
ChEMBL: CHEMBL4780820
UNII: ZED2J2DT8R
EC Number: 228-918-9
Nikkaji: J111.190F

物性

構造計算による物性

XLogP: 3.7
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: 13
形式電荷: 0
複雑度: 141

実験および物理化学的性質

SpringerMaterials PropertiesChemical structure

LogP3.65

物理化学的性質

融点: 53 °C · 53 °C
沸点: 166 °C · 166 °C
比重(密度): 1.013 · 1.013
屈折率: 1.561 · 1.5610 (estimate)
闪点: 110 °C · 110°C
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
酸解離定数(Pka): 4.96 · 4.96±0.10(Predicted)
水溶解度: 水に不溶。
BRN: 2965799 · 2965799
InChI: InChI=1S/C12H17N/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5,13H2
InChIKey: JLNMBIKJQAKQBH-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(C2CCCCC2)C=C1
CAS データベース: 6373 · 6373-50-8(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (11.4%): 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 44 reports by companies from 4 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 (11.4%)

安全データ

ridadr: 2811
hs_code: 2921490090
risk_code: 36/37/38
hazard_note: Harmful
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III

化学と産業

応用分野 · 2 件

用途有機合成原料。

使用4-Cyclohexylaniline is used as a starting material for the preparation of 1-cyclohexyl-4-nitroso-benzene. It is used as a reactant in nucleophilic acylation to form N-(4-cyclohexylphenyl)acetamide by reacting with acetyl halides. It is also involved in the synthesis of N-(4-cyclohexylphenyl)-2-morpholino-acetamide by reaction with 2-morpholinoacetyl fluoride. Further, it reacts with 4-bromo-4-oxo-butanoic acid to get 4-[(4-cyclohexylphenyl)amino]-4-oxo-butanoic acid.