3-bromo-N-methylbenzene-1-sulfonamide

• ChemBase ID: 90031
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: S(=O)(=O)(c1cc(ccc1)Br)NC
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C7H8BrNO2S/c1-9-12(10,11)7-4-2-3-6(8)5-7/h2-5,9H,1H3
• InChIKey: UVSNSICXRVZAJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-methylbenzenesulfonamide
• Synonyms: 3-Bromo-N-methylbenzenesulfonamide; N-METHYL 3-BROMOBENZENESULFONAMIDE; 3-Bromo-N-methylbenzenesulphonamide 98%

Database IDs

• CAS Number: 153435-79-1
• MDL Number: MFCD07363818
• PubChem SID: 162076886
• PubChem CID: 7213265

CALCULATED PROPERTIES

• Acid pKa: 9.528036
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5716692
• LogD (pH = 7.4): 1.5688518
• Log P: 1.5717052
• Molar Refractivity: 50.7354 cm^3
• Polarizability: 20.382296 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 62-66°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%; 98%