(2,5-difluorophenyl)methanesulfonyl chloride

• ChemBase ID: 97780
• Molecular Formular: C7H5ClF2O2S
• Molecular Mass: 226.6282064
• Monoisotopic Mass: 225.96668452
• SMILES: S(=O)(=O)(Cc1c(ccc(c1)F)F)Cl
• Canonical SMILES: Fc1ccc(cc1CS(=O)(=O)Cl)F
• InChI: InChI=1S/C7H5ClF2O2S/c8-13(11,12)4-5-3-6(9)1-2-7(5)10/h1-3H,4H2
• InChIKey: QBVRECXGNKZPIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-difluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2,5-difluorophenyl)methanesulfonyl chloride
• Synonyms: (2,5-difluorophenyl)methanesulfonyl chloride; alpha-(Chlorosulphonyl)-2,5-difluorotoluene; (2,5-Difluorophenyl)methanesulphonyl chloride

Database IDs

• CAS Number: 179524-62-0
• MDL Number: MFCD06798047
• PubChem SID: 162084331
• PubChem CID: 2761456

CALCULATED PROPERTIES

• Acid pKa: 16.398289
• 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: 17.90262 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.531

Safety Information

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

Product Information

• Purity: 95+%