N-(4-cyanophenyl)methanesulfonamide

• ChemBase ID: 255923
• Molecular Formular: C8H8N2O2S
• Molecular Mass: 196.22632
• Monoisotopic Mass: 196.03064851
• SMILES: S(=O)(=O)(Nc1ccc(C#N)cc1)C
• Canonical SMILES: N#Cc1ccc(cc1)NS(=O)(=O)C
• InChI: InChI=1S/C8H8N2O2S/c1-13(11,12)10-8-4-2-7(6-9)3-5-8/h2-5,10H,1H3
• InChIKey: BRDHOCVMWSXEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyanophenyl)methanesulfonamide
• IUPAC Traditional name: N-(4-cyanophenyl)methanesulfonamide
• Synonyms: 4-(Methanesulfonylamino)benzonitrile; 4-(Methylsulfonylamino)benzonitrile; N-(4-cyanophenyl)methanesulfonamide; 4-甲烷磺酰氨基苯腈

Database IDs

• CAS Number: 36268-67-4
• MDL Number: MFCD00204724
• PubChem SID: 164311833
• PubChem CID: 2734199

CALCULATED PROPERTIES

• Acid pKa: 9.251726
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20241304
• LogD (pH = 7.4): 0.19710979
• Log P: 0.20248118
• Molar Refractivity: 48.4628 cm^3
• Polarizability: 19.33636 Å^3
• Polar Surface Area: 69.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196°C; 196 - 198°C
• Hydrophobicity(logP): 0.839

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%