(2,3-difluorophenyl)methanesulfonyl chloride

• ChemBase ID: 97778
• Molecular Formular: C7H5ClF2O2S
• Molecular Mass: 226.6282064
• Monoisotopic Mass: 225.96668452
• SMILES: S(=O)(=O)(Cc1c(c(ccc1)F)F)Cl
• Canonical SMILES: Fc1c(cccc1F)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClF2O2S/c8-13(11,12)4-5-2-1-3-6(9)7(5)10/h1-3H,4H2
• InChIKey: IVOZQYVSUGBOER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-difluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2,3-difluorophenyl)methanesulfonyl chloride
• Synonyms: (2,3-DIFLUOROPHENYL)METHANESULFONYL CHLORIDE; alpha-(Chlorosulphonyl)-2,3-difluorotoluene; (2,3-Difluorophenyl)methanesulphonyl chloride

Database IDs

• CAS Number: 886498-49-3
• MDL Number: MFCD06798045
• PubChem SID: 162084329
• PubChem CID: 2761454

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9670889
• LogD (pH = 7.4): 1.9670889
• Log P: 1.9670889
• Molar Refractivity: 45.2724 cm^3
• Polarizability: 17.900343 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.546528

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%