4-bromo-3-methylbenzene-1-sulfonamide

• ChemBase ID: 29765
• Molecular Formular: C7H8BrNO2S
• Molecular Mass: 250.11292
• Monoisotopic Mass: 248.9459115
• SMILES: c1(cc(c(cc1)Br)C)S(=O)(=O)N
• Canonical SMILES: Brc1ccc(cc1C)S(=O)(=O)N
• InChI: InChI=1S/C7H8BrNO2S/c1-5-4-6(12(9,10)11)2-3-7(5)8/h2-4H,1H3,(H2,9,10,11)
• InChIKey: KRUSKWRPOCHSGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-bromo-3-methylbenzenesulfonamide
• Synonyms: 4-Bromo-3-methylbenzenesulfonamide; 4-Bromo-3-methylbenzenesulfonamide; 2-Bromo-5-sulphamoyltoluene; 4-Bromo-3-methylbenzenesulphonamide 99%; 4-溴-3-甲基苯磺酰胺

Database IDs

• CAS Number: 879487-75-9
• MDL Number: MFCD03094591
• PubChem SID: 160993072
• PubChem CID: 2737409

CALCULATED PROPERTIES

• Acid pKa: 9.721482
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8614275
• LogD (pH = 7.4): 1.8596201
• Log P: 1.8614506
• Molar Refractivity: 50.8799 cm^3
• Polarizability: 20.314823 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148°C; 150-152°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: P280G-P305+P351+P338

Product Information

• Purity: 97%