3-bromo-N-(propan-2-yl)benzene-1-sulfonamide

• ChemBase ID: 89986
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: Brc1cccc(c1)S(=O)(=O)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)Br)C
• InChI: InChI=1S/C9H12BrNO2S/c1-7(2)11-14(12,13)9-5-3-4-8(10)6-9/h3-7,11H,1-2H3
• InChIKey: YEZCGZSKQXNVDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(propan-2-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-isopropylbenzenesulfonamide
• Synonyms: 3-Bromo-N-isopropylbenzenesulfonamide; 3-BROMO-N-ISOPROPYLBENZENESULPHONAMIDE; 3-Bromo-N-isopropylbenzenesulphonamide 98%

Database IDs

• CAS Number: 871269-08-8
• MDL Number: MFCD07363820
• PubChem SID: 162076841
• PubChem CID: 7213271

CALCULATED PROPERTIES

• Acid pKa: 9.509192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3450506
• LogD (pH = 7.4): 2.342109
• Log P: 2.3450882
• Molar Refractivity: 59.9028 cm^3
• Polarizability: 23.996468 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56°C

Safety Information

• Storage Warning: Irritant
• 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%