2-bromo-N-propylbenzene-1-sulfonamide

• ChemBase ID: 75663
• Molecular Formular: C9H12BrNO2S
• Molecular Mass: 278.16608
• Monoisotopic Mass: 276.97721163
• SMILES: O=S(=O)(c1ccccc1Br)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccccc1Br
• InChI: InChI=1S/C9H12BrNO2S/c1-2-7-11-14(12,13)9-6-4-3-5-8(9)10/h3-6,11H,2,7H2,1H3
• InChIKey: PYFAHNNJLVPABD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N-propylbenzenesulfonamide
• Synonyms: 2-Bromo-N-n-propylbenzenesulfonamide; 2-Bromo-N-propylbenzenesulphonamide

Database IDs

• MDL Number: MFCD09800953
• PubChem SID: 162040581
• PubChem CID: 8470439

CALCULATED PROPERTIES

• Acid pKa: 9.149679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4509494
• LogD (pH = 7.4): 2.4442554
• Log P: 2.4510357
• Molar Refractivity: 60.008 cm^3
• Polarizability: 24.001299 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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%