4-cyanobenzene-1-sulfonamide

• ChemBase ID: 19137
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: NS(=O)(=O)c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C7H6N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H2,9,10,11)
• InChIKey: UZECCNDOASGYNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyanobenzene-1-sulfonamide
• IUPAC Traditional name: P-cyanobenzenesulfonamide
• Synonyms: 4-cyanobenzene-1-sulfonamide; 4-Cyanobenzenesulfonamide; 4-Cyanobenzenesulphonamide; 4-Sulphamoylbenzonitrile; 4-(Aminosulphonyl)benzonitrile; 4-Cyanobenzenesulfonamide; 4-氰基苯磺酰胺

Database IDs

• CAS Number: 3119-02-6
• EC Number: 221-492-5
• MDL Number: MFCD02089633; MFCD00178767
• PubChem SID: 160982444
• PubChem CID: 76566

CALCULATED PROPERTIES

• Acid pKa: 10.041713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4353617
• LogD (pH = 7.4): 0.4344959
• Log P: 0.43537277
• Molar Refractivity: 43.9375 cm^3
• Polarizability: 17.477451 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165-168°C; 167 - 169°C; 168-170°C; 168-171°C
• Hydrophobicity(logP): 0.31

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• RTECS: DB1582000
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 95%; 97%