ethyl N-(4-aminophenyl)carbamate

• ChemBase编号: 143724
• 分子式: C9H12N2O2
• 平均质量: 180.20378
• 单一同位素质量: 180.08987763
• SMILES: CCOC(=O)Nc1ccc(cc1)N
• Canonical SMILES: CCOC(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C9H12N2O2/c1-2-13-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2,10H2,1H3,(H,11,12)
• InChIKey: SABZQUOBNXDLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl N-(4-aminophenyl)carbamate
• IUPAC传统名: ethyl N-(4-aminophenyl)carbamate
• 别名: Ethyl (4-aminophenyl)carbamate; ethyl (4-aminophenyl)carbamate; ethyl N-(4-aminophenyl)carbamate

登记号

• CAS号: 57399-97-0
• MDL号: MFCD00134818
• PubChem SID: 162237941
• PubChem CID: 12731941

理论计算性质

• Acid pKa: 13.672607
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3509926
• LogD (pH = 7.4): 1.3580385
• Log P: 1.3581293
• 摩尔折射率: 51.9936 cm^3
• 极化性: 18.888144 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 73 - 75°C
• 疏水性(logP): 0.913

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C9H12N2O2

详细说明

Sigma Aldrich - CBR00185

Other Notes
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