N-benzyl-3-bromobenzene-1-sulfonamide

• ChemBase ID: 90036
• Molecular Formular: C13H12BrNO2S
• Molecular Mass: 326.20888
• Monoisotopic Mass: 324.97721163
• SMILES: S(=O)(=O)(c1cc(ccc1)Br)NCc1ccccc1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C13H12BrNO2S/c14-12-7-4-8-13(9-12)18(16,17)15-10-11-5-2-1-3-6-11/h1-9,15H,10H2
• InChIKey: HTAWYJSLZQALKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-bromobenzene-1-sulfonamide
• IUPAC Traditional name: N-benzyl-3-bromobenzenesulfonamide
• Synonyms: N-Benzyl-3-bromobenzenesulphonamide 96%; N-BENZYL 3-BROMOBENZENESULFONAMIDE; N-Benzyl-3-bromobenzenesulfonamide

Database IDs

• CAS Number: 625470-36-2
• MDL Number: MFCD07363821
• PubChem SID: 162076891
• PubChem CID: 3845131

CALCULATED PROPERTIES

• Acid pKa: 9.503234
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2961402
• LogD (pH = 7.4): 3.293158
• Log P: 3.2961783
• Molar Refractivity: 75.348 cm^3
• Polarizability: 29.806068 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C; 78-82°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%