ethyl 2-bromo-2-[2-(2,4-difluorophenyl)hydrazin-1-ylidene]acetate

• ChemBase编号: 95866
• 分子式: C10H9BrF2N2O2
• 平均质量: 307.0914664
• 单一同位素质量: 305.98154598
• SMILES: N(=C(\C(=O)OCC)/Br)/Nc1ccc(cc1F)F
• Canonical SMILES: CCOC(=O)/C(=N/Nc1ccc(cc1F)F)/Br
• InChI: InChI=1S/C10H9BrF2N2O2/c1-2-17-10(16)9(11)15-14-8-4-3-6(12)5-7(8)13/h3-5,14H,2H2,1H3
• InChIKey: DMRIDXGDMAOOMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-bromo-2-[2-(2,4-difluorophenyl)hydrazin-1-ylidene]acetate
• IUPAC传统名: ethyl 2-bromo-2-[2-(2,4-difluorophenyl)hydrazin-1-ylidene]acetate
• 别名: ethyl 2-bromo-2-[2-(2,4-difluorophenyl)hydrazono]acetate

登记号

• MDL号: MFCD09998118
• PubChem SID: 162082515
• PubChem CID: 5709256

理论计算性质

• Acid pKa: 7.048971
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.544058
• LogD (pH = 7.4): 3.06217
• Log P: 3.5559347
• 摩尔折射率: 62.5842 cm^3
• 极化性: 22.87289 Å^3
• 极化表面积: 50.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true