(3-cyanophenyl)methanesulfonyl chloride

• ChemBase ID: 90554
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: S(=O)(=O)(Cc1cc(ccc1)C#N)Cl
• Canonical SMILES: N#Cc1cccc(c1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S/c9-13(11,12)6-8-3-1-2-7(4-8)5-10/h1-4H,6H2
• InChIKey: YNWYDZBBHOWDAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyanophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3-cyanophenyl)methanesulfonyl chloride
• Synonyms: (3-Cyanophenyl)methanesulphonyl chloride; 3-[(Chlorosulphonyl)methyl]benzonitrile; 3-Cyanobenzylsulphonyl chloride 97%; (3-cyanophenyl)methanesulfonyl chloride; 3-cyanobenzylsulfonyl chloride

Database IDs

• CAS Number: 56106-01-5
• MDL Number: MFCD09046692
• PubChem SID: 162077351
• PubChem CID: 16774314

CALCULATED PROPERTIES

• Acid pKa: 18.285799
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5377812
• LogD (pH = 7.4): 1.5377812
• Log P: 1.5377812
• Molar Refractivity: 50.5612 cm^3
• Polarizability: 20.125792 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102.5°C
• Hydrophobicity(logP): -0.132

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%; 97%; 98%