2-bromo-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 301144
• Molecular Formular: C12H10BrNO2S
• Molecular Mass: 312.1823
• Monoisotopic Mass: 310.96156157
• SMILES: c1ccc(cc1)NS(=O)(=O)c1ccccc1Br
• Canonical SMILES: Brc1ccccc1S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H10BrNO2S/c13-11-8-4-5-9-12(11)17(15,16)14-10-6-2-1-3-7-10/h1-9,14H
• InChIKey: AWKNJYBNCAEKMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-phenylbenzenesulfonamide
• Synonyms: 2-Bromo-N-phenylbenzenesulfonamide

Database IDs

• CAS Number: 683739-37-9
• MDL Number: MFCD12515262

CALCULATED PROPERTIES

• Acid pKa: 7.286439
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2234287
• LogD (pH = 7.4): 2.9281397
• Log P: 3.2296636
• Molar Refractivity: 70.513 cm^3
• Polarizability: 27.985392 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• 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%