2-bromo-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 75654
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: Brc1ccccc1S(=O)(=O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1Br)CC
• InChI: InChI=1S/C10H14BrNO2S/c1-3-12(4-2)15(13,14)10-8-6-5-7-9(10)11/h5-8H,3-4H2,1-2H3
• InChIKey: WKVJAILVGFQCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-bromo-N,N-diethylbenzenesulfonamide
• Synonyms: 2-Bromo-N,N-diethylbenzenesulfonamide; 2-Bromo-N,N-diethylbenzenesulphonamide

Database IDs

• CAS Number: 65000-12-6
• MDL Number: MFCD09800968
• PubChem SID: 162040572
• PubChem CID: 26370029

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5089972
• LogD (pH = 7.4): 2.5089972
• Log P: 2.5089972
• Molar Refractivity: 65.1293 cm^3
• Polarizability: 25.814749 Å^3
• Polar Surface Area: 37.38 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%