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

• ChemBase ID: 22577
• Molecular Formular: C8H11BrN2O2S
• Molecular Mass: 279.15414
• Monoisotopic Mass: 277.9724606
• SMILES: N(N)c1c(cc(c(c1)Br)S(=O)(=O)C)C
• Canonical SMILES: NNc1cc(Br)c(cc1C)S(=O)(=O)C
• InChI: InChI=1S/C8H11BrN2O2S/c1-5-3-8(14(2,12)13)6(9)4-7(5)11-10/h3-4,11H,10H2,1-2H3
• InChIKey: ILCXSEHPOZCVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-4-methanesulfonyl-2-methylphenyl)hydrazine
• IUPAC Traditional name: (5-bromo-4-methanesulfonyl-2-methylphenyl)hydrazine
• Synonyms: 5-Bromo-2-methyl-4-(methylsulphonyl)phenylhydrazine; 5-Bromo-2-methyl-4-methylsulfonylphenylhydrazine

Database IDs

• MDL Number: MFCD09264558
• PubChem SID: 160985884
• PubChem CID: 26597951

CALCULATED PROPERTIES

• Acid pKa: 18.288212
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4314504
• LogD (pH = 7.4): 1.4866152
• Log P: 1.487371
• Molar Refractivity: 62.4323 cm^3
• Polarizability: 23.556114 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197 oC; 195-197°C

Safety Information

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