2-cyanobenzene-1-sulfonamide

• ChemBase ID: 73361
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: N#Cc1c(cccc1)S(=O)(=O)N
• Canonical SMILES: N#Cc1ccccc1S(=O)(=O)N
• InChI: InChI=1S/C7H6N2O2S/c8-5-6-3-1-2-4-7(6)12(9,10)11/h1-4H,(H2,9,10,11)
• InChIKey: QZBOWJXHXLIMGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanobenzene-1-sulfonamide
• IUPAC Traditional name: 2-cyanobenzenesulfonamide
• Synonyms: 2-Cyanobenzenesulphonamide; 2-Cyanobenzenesulfonamide; 2-Cyanobenzenesulfonamide; 2-氰基苯磺酰胺

Database IDs

• CAS Number: 73542-86-6
• MDL Number: MFCD03094593
• PubChem SID: 162038281; 24880118
• PubChem CID: 1511075

CALCULATED PROPERTIES

• Acid pKa: 9.457162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4353303
• LogD (pH = 7.4): 0.432016
• Log P: 0.43537277
• Molar Refractivity: 43.9375 cm^3
• Polarizability: 17.480705 Å^3
• Polar Surface Area: 83.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-164 °C(lit.); 160-164°C; 306 - 308°C
• Hydrophobicity(logP): 0.31

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%
• Linear Formula: NCC6H4SO2NH2

DETAILS

Sigma Aldrich - 563633

Packaging
1 g in glass bottle