(3,4-difluorophenyl)methanesulfonyl chloride

• ChemBase ID: 97981
• Molecular Formular: C7H5ClF2O2S
• Molecular Mass: 226.6282064
• Monoisotopic Mass: 225.96668452
• SMILES: S(=O)(=O)(Cc1cc(c(cc1)F)F)Cl
• Canonical SMILES: Fc1ccc(cc1F)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClF2O2S/c8-13(11,12)4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
• InChIKey: CBFHDOKDFDXNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3,4-difluorophenyl)methanesulfonyl chloride
• Synonyms: (3,4-DIFLUOROPHENYL)METHANESULFONYL CHLORIDE; alpha-(Chlorosulphonyl)-3,4-difluorotoluene; (3,4-Difluorophenyl)methanesulphonyl chloride

Database IDs

• CAS Number: 163295-73-6
• MDL Number: MFCD08704570
• PubChem SID: 162084457
• PubChem CID: 44890798

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 18.015259
• 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: 17.900486 Å^3
• Polar Surface Area: 34.14 Å^2

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%