1-(4-氨基苯基)-2-吡咯烷酮

Pyrrolidinone, (4-aminophenyl)-

HCID 676146CAS 13691-22-0

子结构检索查找相似结构

基本信息

标准SMILES: Nc1ccc(N2CCCC2=O)cc1
InChIKey: IOMOVAPYJQVJDK-UHFFFAOYSA-N
分子式: C10H12N2O
平均分子量: 176.21 g/mol
单同位素质量: 176.094963

名称与标识

首选名称: Pyrrolidinone, (4-aminophenyl)-
IUPAC: 1-(4-aminophenyl)pyrrolidin-2-one
中文名: 1-(4-氨基苯基)-2-吡咯烷酮
英文名: 1-(4-Aminophenyl)pyrrolidin-2-one
分子式: C10H12N2O
分子量: 176.22

名称与别名

(4-Aminophenyl)pyrrolidinone71412-08-3RefChem:1097662Pyrrolidinone, (4-aminophenyl)-DTXSID901064840275-416-01-(4-aminophenyl)pyrrolidin-2-one13691-22-01-(4-Aminophenyl)-2-pyrrolidone2-Pyrrolidinone, 1-(4-aminophenyl)-1-(4-aminophenyl)-2-pyrrolidinoneMFCD00100993

展开更多名称

1-(4-氨基苯)吡咯烷-2-酮1-(4-氨基苯基)吡咯烷-2-酮1-(4-氨基苯基)-2-吡咯烷酮1-(4-Aminophenyl)-2-pyrilidinone1-(4-aminophenyl)-2-pyrolidineone1-(4-Aminophenyl)pyrrolidin-2-one - [A93179]1-(4-aminophenyl)-2-pyrrolidinone(SALTDATA: FREE)

1-(4-Amino-phenyl)-pyrrolidin-2-oneSCHEMBL78465DTXSID70929577F2148-0020CS-0047566Z94601206AMY20030EINECS 275-416-0

数据库标识

CAS: 13691-22-0、71412-08-3
PubChem CID: 676146
DTXSID: DTXSID70929577
EC Number: 275-416-0、675-459-9
Nikkaji: J2.782.782I

性质

结构计算性质

XLogP: 0.7
极性表面积: 46.3 Å²
氢键供体: 1
氢键受体: 2
可旋转键: 1
重原子: 13
形式电荷: 0
复杂度: 197

物理化学性质

熔点: 122 · 122-123℃
沸点: 462.2 · 462.2±28.0 °C(Predicted)
密度: 1.234 · 1.234
储存条件: 2 · Storage temp. 2-8°C
酸度系数(pKa): 5.05 · 5.05±0.10(Predicted)
形态: solid
外观: Light brown to brown Solid
InChI: InChI=1S/C10H12N2O/c11-8-3-5-9(6-4-8)12-7-1-2-10(12)13/h3-6H,1-2,7,11H2
InChIKey: IOMOVAPYJQVJDK-UHFFFAOYSA-N
SMILES: N1(C2=CC=C(N)C=C2)CCCC1=O

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.