4-hydrazinyl-3-(trifluoromethyl)benzonitrile

• ChemBase编号: 22582
• 分子式: C8H6F3N3
• 平均质量: 201.1485496
• 单一同位素质量: 201.05138187
• SMILES: N(N)c1c(cc(cc1)C#N)C(F)(F)F
• Canonical SMILES: NNc1ccc(cc1C(F)(F)F)C#N
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)6-3-5(4-12)1-2-7(6)14-13/h1-3,14H,13H2
• InChIKey: AGGXBOOGNPKSRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydrazinyl-3-(trifluoromethyl)benzonitrile
• IUPAC传统名: 4-hydrazinyl-3-(trifluoromethyl)benzonitrile
• 别名: 4-Cyano-2-(trifluoromethyl)phenylhydrazine; 4-Cyano-2-(trifluoromethyl)phenylhydrazine; 4-Hydrazino-3-(trifluoromethyl)benzonitrile

登记号

• CAS号: 184163-56-2
• MDL号: MFCD04972777
• PubChem SID: 160985889
• PubChem CID: 40427114

理论计算性质

• Acid pKa: 17.244911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9863558
• LogD (pH = 7.4): 2.0971627
• Log P: 2.098833
• 摩尔折射率: 47.46 cm^3
• 极化性: 15.956658 Å^3
• 极化表面积: 61.84 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: 119 - 121 oC; 119-121°C

安全信息

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