ethyl 3-hydrazinylbenzoate hydrochloride

• ChemBase编号: 143727
• 分子式: C9H13ClN2O2
• 平均质量: 216.66472
• 单一同位素质量: 216.06655535
• SMILES: CCOC(=O)c1cccc(c1)NN.Cl
• Canonical SMILES: CCOC(=O)c1cccc(c1)NN.Cl
• InChI: InChI=1S/C9H12N2O2.ClH/c1-2-13-9(12)7-4-3-5-8(6-7)11-10;/h3-6,11H,2,10H2,1H3;1H
• InChIKey: YMKGDNLSBACMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-hydrazinylbenzoate hydrochloride
• IUPAC传统名: ethyl 3-hydrazinylbenzoate hydrochloride
• 别名: Ethyl 3-hydrazinobenzoate hydrochloride

登记号

• MDL号: MFCD06796173
• PubChem SID: 162237944
• PubChem CID: 44607746

理论计算性质

• Acid pKa: 19.915016
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5816753
• LogD (pH = 7.4): 1.7230372
• Log P: 1.7251734
• 摩尔折射率: 52.5386 cm^3
• 极化性: 19.15505 Å^3
• 极化表面积: 64.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H13ClN2O2

详细说明

Sigma Aldrich - CBR00739

Other Notes
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