3-bromo-N-ethylbenzene-1-sulfonamide

• ChemBase ID: 89990
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: Brc1cccc(c1)S(=O)(=O)NCC
• Canonical SMILES: CCNS(=O)(=O)c1cccc(c1)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-2-10-13(11,12)8-5-3-4-7(9)6-8/h3-6,10H,2H2,1H3
• InChIKey: MADIDEQQKAOBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N-ethylbenzenesulfonamide
• Synonyms: 3-Bromo-N-ethylbenzenesulfonamide; 3-BROMO-N-ETHYLBENZENESULPHONAMIDE; 3-BroMo-N-ethylbenzenesulfonaMide; 3-Bromo-N-ethylbenzenesulphonamide 98%

Database IDs

• CAS Number: 153435-79-1; 871269-07-7
• MDL Number: MFCD07363819
• PubChem SID: 162076845
• PubChem CID: 7213268

CALCULATED PROPERTIES

• Acid pKa: 9.518613
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9284763
• LogD (pH = 7.4): 1.9255974
• Log P: 1.9285133
• Molar Refractivity: 55.484 cm^3
• Polarizability: 22.186962 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-50°C; 46-50°C

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%; 98%