(4-cyanophenyl)methanesulfonyl chloride

• ChemBase ID: 88918
• Molecular Formular: C8H6ClNO2S
• Molecular Mass: 215.65674
• Monoisotopic Mass: 214.98077712
• SMILES: N#Cc1ccc(cc1)CS(=O)(=O)Cl
• Canonical SMILES: N#Cc1ccc(cc1)CS(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClNO2S/c9-13(11,12)6-8-3-1-7(5-10)2-4-8/h1-4H,6H2
• InChIKey: UKKQISHRHXSEGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-cyanophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (4-cyanophenyl)methanesulfonyl chloride
• Synonyms: 4-[(Chlorosulphonyl)methyl]benzonitrile; alpha-(Chlorosulphonyl)-4-cyanotoluene; (4-Cyanophenyl)methanesulphonyl chloride; (4-cyanophenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 56105-99-8
• MDL Number: MFCD07690517
• PubChem SID: 162075814
• PubChem CID: 15480555

CALCULATED PROPERTIES

• Acid pKa: 18.662317
• 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: 20.12574 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°C; 99.5-101.5°C
• Hydrophobicity(logP): -0.132

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Moisture Sensitive/Store under Argon

Product Information

• Purity: 90%; 95%; 95+%; 97%