3-bromo-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 89985
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: Brc1cccc(c1)S(=O)(=O)N(C)C
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C8H10BrNO2S/c1-10(2)13(11,12)8-5-3-4-7(9)6-8/h3-6H,1-2H3
• InChIKey: RHBJVOGENJVLGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N,N-dimethylbenzenesulfonamide
• Synonyms: 3-Bromo-N,N-dimethylbenzenesulphonamide 98%; 3-BROMO-N,N-DIMETHYLBENZENESULPHONAMIDE

Database IDs

• CAS Number: 153435-80-4
• MDL Number: MFCD07363826
• PubChem SID: 162076840
• PubChem CID: 7129845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7953813
• LogD (pH = 7.4): 1.7953813
• Log P: 1.7953813
• Molar Refractivity: 55.6321 cm^3
• Polarizability: 22.186834 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%