(2-chloro-4-methanesulfonyl-5-methylphenyl)hydrazine

• ChemBase ID: 12288
• Molecular Formular: C8H11ClN2O2S
• Molecular Mass: 234.70314
• Monoisotopic Mass: 234.02297628
• SMILES: N(N)c1c(cc(c(c1)C)S(=O)(=O)C)Cl
• Canonical SMILES: NNc1cc(C)c(cc1Cl)S(=O)(=O)C
• InChI: InChI=1S/C8H11ClN2O2S/c1-5-3-7(11-10)6(9)4-8(5)14(2,12)13/h3-4,11H,10H2,1-2H3
• InChIKey: APJTZCUVNGPUBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-methanesulfonyl-5-methylphenyl)hydrazine
• IUPAC Traditional name: (2-chloro-4-methanesulfonyl-5-methylphenyl)hydrazine
• Synonyms: [2-Chloro-5-methyl-4-(methylsulfonyl)phenyl]-hydrazine; 2-Chloro-5-methyl-4-(methylsulphonyl)phenylhydrazine

Database IDs

• CAS Number: 849035-85-4
• MDL Number: MFCD04037956
• PubChem SID: 160975595
• PubChem CID: 2761082

CALCULATED PROPERTIES

• Acid pKa: 15.771574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2806344
• LogD (pH = 7.4): 1.3220294
• Log P: 1.3226631
• Molar Refractivity: 59.6143 cm^3
• Polarizability: 22.573076 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false