(phenylcarbamoyl)formic acid

• ChemBase编号: 37673
• 分子式: C8H7NO3
• 平均质量: 165.14608
• 单一同位素质量: 165.04259309
• SMILES: C(=O)(C(=O)O)Nc1ccccc1
• Canonical SMILES: O=C(C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C8H7NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h1-5H,(H,9,10)(H,11,12)
• InChIKey: PQJZHMCWDKOPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (phenylcarbamoyl)formic acid
• IUPAC传统名: acetic acid, oxo(phenylamino)-
• 别名: 2-Anilino-2-oxoacetic acid; N-Phenyloxalamic acid; Anilino(oxo)acetic acid; anilino(oxo)acetic acid

登记号

• CAS号: 500-72-1
• MDL号: MFCD00020384
• PubChem SID: 161000980
• PubChem CID: 10378

理论计算性质

• Acid pKa: 2.7374835
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5271245
• LogD (pH = 7.4): -2.3283165
• Log P: 1.1705503
• 摩尔折射率: 42.7159 cm^3
• 极化性: 15.774168 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 155 - 157°C
• 疏水性(logP): -0.085

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%
• Empirical Formula (Hill Notation): C8H7NO3

详细说明

Sigma Aldrich - CBR00319

Other Notes
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