ethyl 2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate

• ChemBase编号: 112991
• 分子式: C11H13ClN2O3
• 平均质量: 256.68552
• 单一同位素质量: 256.06146997
• SMILES: C(=NNc1ccc(cc1)OC)(C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)C(=NNc1ccc(cc1)OC)Cl
• InChI: InChI=1S/C11H13ClN2O3/c1-3-17-11(15)10(12)14-13-8-4-6-9(16-2)7-5-8/h4-7,13H,3H2,1-2H3
• InChIKey: ATNPZEGMKLGIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate; ethyl (2Z)-2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate
• IUPAC传统名: ethyl 2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate; ethyl (2Z)-2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate
• 别名: ethyl-2-chloro-2-[2-(4-methoxyphenyl)hydrazin-1-ylidene]acetate; Ethyl 2-chloro-2-(2-(4-methoxyphenyl)hydrazono)acetate; Ethyl (2Z)-chloro[(4-methoxyphenyl)hydrazono]ethanoate

登记号

• CAS号: 473927-63-8; 27143-07-3
• MDL号: MFCD00446053; MFCD02852962
• PubChem SID: 162097678
• PubChem CID: 21829645

理论计算性质

• Acid pKa: 11.025967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9628055
• LogD (pH = 7.4): 2.9627059
• Log P: 2.9628067
• 摩尔折射率: 66.0157 cm^3
• 极化性: 24.764936 Å^3
• 极化表面积: 59.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 104 - 106 °C

产品相关信息

• 纯度: >95%; 95+%; 98%