4-bromo-N,N-dimethylbenzene-1-sulfonamide

• ChemBase ID: 10024
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: c1c(ccc(c1)S(=O)(=O)N(C)C)Br
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)Br)C
• InChI: InChI=1S/C8H10BrNO2S/c1-10(2)13(11,12)8-5-3-7(9)4-6-8/h3-6H,1-2H3
• InChIKey: NQAUNPZZVCXYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N,N-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-N,N-dimethylbenzenesulfonamide
• Synonyms: 4-Bromobenzenedimethylsulfonamide; 4-Bromo-N,N-dimethylbenzenesulfonamide; 4-Bromo-N,N-dimethylbenzenesulphonamide 97%; 4-BROMO-N,N-DIMETHYLBENZENESULFONAMIDE; 4-溴-N,N-二甲基苯磺酰胺

Database IDs

• CAS Number: 707-60-8
• MDL Number: MFCD00017834
• PubChem SID: 160973331
• PubChem CID: 12818

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7953813
• LogD (pH = 7.4): 1.7953813
• Log P: 1.7953813
• Molar Refractivity: 55.6321 cm^3
• Polarizability: 22.186563 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: DB0700000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%