(4-methanesulfonyl-2-methylphenyl)hydrazine hydrochloride

• ChemBase编号: 22209
• 分子式: C8H13ClN2O2S
• 平均质量: 236.71902
• 单一同位素质量: 236.03862635
• SMILES: c1c(ccc(c1C)NN)S(=O)(=O)C.Cl
• Canonical SMILES: NNc1ccc(cc1C)S(=O)(=O)C.Cl
• InChI: InChI=1S/C8H12N2O2S.ClH/c1-6-5-7(13(2,11)12)3-4-8(6)10-9;/h3-5,10H,9H2,1-2H3;1H
• InChIKey: ASYDJZFOWJJWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methanesulfonyl-2-methylphenyl)hydrazine hydrochloride
• IUPAC传统名: (4-methanesulfonyl-2-methylphenyl)hydrazine hydrochloride
• 别名: 2-Methyl-4-(methylsulphonyl)phenylhydrazine hydrochloride; 1-(2-Methyl-4-methylsulfonyl)phenylhydrazine hydrochloride

登记号

• MDL号: MFCD09038325
• PubChem SID: 160985516
• PubChem CID: 22317005

理论计算性质

• Acid pKa: 18.439972
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.65088624
• LogD (pH = 7.4): 0.7176964
• Log P: 0.71861833
• 摩尔折射率: 54.8095 cm^3
• 极化性: 20.647783 Å^3
• 极化表面积: 72.19 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: 198-199(dec.)°C

安全信息

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