3-bromo-N-butylbenzene-1-sulfonamide

• ChemBase ID: 89987
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: Brc1cccc(c1)S(=O)(=O)NCCCC
• Canonical SMILES: CCCCNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C10H14BrNO2S/c1-2-3-7-12-15(13,14)10-6-4-5-9(11)8-10/h4-6,8,12H,2-3,7H2,1H3
• InChIKey: FOIGOOIJVWAXCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-butylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-butylbenzenesulfonamide
• Synonyms: 3-Bromo-N-n-butylbenzenesulfonamide; 3-Bromo-N-butylbenzenesulphonamide 98%; 3-BROMO-N-BUTYLBENZENESULPHONAMIDE

Database IDs

• CAS Number: 871269-09-9
• MDL Number: MFCD07363822
• PubChem SID: 162076842
• PubChem CID: 7213275

CALCULATED PROPERTIES

• Acid pKa: 9.517748
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8955674
• LogD (pH = 7.4): 2.8926828
• Log P: 2.8956044
• Molar Refractivity: 64.609 cm^3
• Polarizability: 25.810076 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°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%