3-bromo-N-cyclopropylbenzene-1-sulfonamide

• ChemBase ID: 87603
• Molecular Formular: C9H10BrNO2S
• Molecular Mass: 276.1502
• Monoisotopic Mass: 274.96156157
• SMILES: Brc1cccc(c1)S(=O)(=O)NC1CC1
• Canonical SMILES: Brc1cccc(c1)S(=O)(=O)NC1CC1
• InChI: InChI=1S/C9H10BrNO2S/c10-7-2-1-3-9(6-7)14(12,13)11-8-4-5-8/h1-3,6,8,11H,4-5H2
• InChIKey: IUTJMJZYULYDMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-cyclopropylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-cyclopropylbenzenesulfonamide
• Synonyms: 3-Bromo-N-cyclopropylbenzenesulphonamide 98%; 3-Bromo-N-cyclopropylbenzenesulfonamide

Database IDs

• CAS Number: 876694-43-8
• MDL Number: MFCD07957029
• PubChem SID: 162074643
• PubChem CID: 8469246

CALCULATED PROPERTIES

• Acid pKa: 9.507445
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.037232
• LogD (pH = 7.4): 2.0342784
• Log P: 2.0372698
• Molar Refractivity: 57.9466 cm^3
• Polarizability: 23.300608 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171°C; 171°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%