2-chloro-N'-[(1E)-phenylmethylidene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide

• ChemBase编号: 233328
• 分子式: C16H12ClF3N2O
• 平均质量: 340.7274896
• 单一同位素质量: 340.05902535
• SMILES: N(/N=C/c1ccccc1)(C(=O)CCl)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: ClCC(=O)N(c1cccc(c1)C(F)(F)F)/N=C/c1ccccc1
• InChI: InChI=1S/C16H12ClF3N2O/c17-10-15(23)22(21-11-12-5-2-1-3-6-12)14-8-4-7-13(9-14)16(18,19)20/h1-9,11H,10H2/b21-11+
• InChIKey: PGTUSOAQOFDCGL-SRZZPIQSSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N'-[(1E)-phenylmethylidene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide
• IUPAC传统名: 2-chloro-N'-[(1E)-phenylmethylidene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide
• 别名: 2-chloro-N'-[(1E)-phenylmethylene]-N-[3-(trifluoromethyl)phenyl]acetohydrazide

登记号

• MDL号: MFCD04636868
• PubChem SID: 164289238
• PubChem CID: 9635826

理论计算性质

• Acid pKa: 14.715412
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.405787
• LogD (pH = 7.4): 4.405787
• Log P: 4.405787
• 摩尔折射率: 82.9662 cm^3
• 极化性: 30.291237 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.067

产品相关信息

• 纯度: 95%