3-bromo-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 89984
• Molecular Formular: C10H14BrNO2S
• Molecular Mass: 292.19266
• Monoisotopic Mass: 290.99286169
• SMILES: Brc1cccc(c1)S(=O)(=O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)Br)CC
• InChI: InChI=1S/C10H14BrNO2S/c1-3-12(4-2)15(13,14)10-7-5-6-9(11)8-10/h5-8H,3-4H2,1-2H3
• InChIKey: ZELYQSZTABGDLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-bromo-N,N-diethylbenzenesulfonamide
• Synonyms: 3-Bromo-N,N-diethylbenzenesulfonamide; 3-BROMO-N,N-DIETHYLBENZENESULPHONAMIDE; 3-Bromo-N,N-diethylbenzenesulphonamide 98%

Database IDs

• CAS Number: 871269-11-3
• MDL Number: MFCD07363825
• PubChem SID: 162076839
• PubChem CID: 7213282

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: 25.809898 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-32°C

Safety Information

• Storage Warning: Harmful/Light Sensitive
• 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-P501A

Product Information

• Purity: 97%; 98%