(4-methanesulfonyl-2-methylphenyl)hydrazine hydrochloride

• ChemBase ID: 22209
• Molecular Formular: C8H13ClN2O2S
• Molecular Mass: 236.71902
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methanesulfonyl-2-methylphenyl)hydrazine hydrochloride
• IUPAC Traditional name: (4-methanesulfonyl-2-methylphenyl)hydrazine hydrochloride
• Synonyms: 2-Methyl-4-(methylsulphonyl)phenylhydrazine hydrochloride; 1-(2-Methyl-4-methylsulfonyl)phenylhydrazine hydrochloride

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: 18.439972
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65088624
• LogD (pH = 7.4): 0.7176964
• Log P: 0.71861833
• Molar Refractivity: 54.8095 cm^3
• Polarizability: 20.647783 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198-199(dec.)°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false