1-bromo-N-methylmethanesulfonamide

• ChemBase ID: 246293
• Molecular Formular: C2H6BrNO2S
• Molecular Mass: 188.04354
• Monoisotopic Mass: 186.93026144
• SMILES: S(=O)(=O)(CBr)NC
• Canonical SMILES: BrCS(=O)(=O)NC
• InChI: InChI=1S/C2H6BrNO2S/c1-4-7(5,6)2-3/h4H,2H2,1H3
• InChIKey: PCNXPHMCSOGYBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-N-methylmethanesulfonamide
• IUPAC Traditional name: 1-bromo-N-methylmethanesulfonamide
• Synonyms: 1-bromo-N-methylmethanesulfonamide

Database IDs

• MDL Number: MFCD20637223
• PubChem SID: 164302203
• PubChem CID: 21846044

CALCULATED PROPERTIES

• Acid pKa: 11.271107
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.35270876
• LogD (pH = 7.4): -0.35275987
• Log P: -0.3527081
• Molar Refractivity: 30.6581 cm^3
• Polarizability: 12.874872 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): -0.115

Product Information

• Purity: 95%