3-chloro-4-methylbenzene-1-sulfonamide

• ChemBase ID: 24261
• Molecular Formular: C7H8ClNO2S
• Molecular Mass: 205.66192
• Monoisotopic Mass: 204.99642718
• SMILES: c1(cc(c(cc1)C)Cl)S(=O)(=O)N
• Canonical SMILES: Cc1ccc(cc1Cl)S(=O)(=O)N
• InChI: InChI=1S/C7H8ClNO2S/c1-5-2-3-6(4-7(5)8)12(9,10)11/h2-4H,1H3,(H2,9,10,11)
• InChIKey: YAUUWNCFVUUNCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-chloro-4-methylbenzenesulfonamide
• Synonyms: 3-Chloro-4-methylbenzenesulfonamide; 3-Chloro-4-methylbenzenesulphonamide; 3-Chloro-p-toluenesulfonamide; 3-Chloro-4-methylbenzenesulfonamide; 3-chloro-4-methylbenzene-1-sulfonamide; 3-氯-4-甲基苯磺酰胺

Database IDs

• CAS Number: 51896-27-6
• MDL Number: MFCD00025381
• PubChem SID: 160987568
• PubChem CID: 256811

CALCULATED PROPERTIES

• Acid pKa: 9.77668
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6967223
• LogD (pH = 7.4): 1.6951301
• Log P: 1.6967427
• Molar Refractivity: 48.0619 cm^3
• Polarizability: 19.307947 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128.5-131.5°C; 133 - 135°C; 135-138°C; 135-138°C
• Hydrophobicity(logP): 1.763

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: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%