(3,5-difluorophenyl)methanesulfonyl chloride

• ChemBase ID: 54694
• Molecular Formular: C7H5ClF2O2S
• Molecular Mass: 226.6282064
• Monoisotopic Mass: 225.96668452
• SMILES: c1(cc(cc(c1)CS(=O)(=O)Cl)F)F
• Canonical SMILES: Fc1cc(cc(c1)F)CS(=O)(=O)Cl
• InChI: InChI=1S/C7H5ClF2O2S/c8-13(11,12)4-5-1-6(9)3-7(10)2-5/h1-3H,4H2
• InChIKey: VJJZLXRMDXUBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-difluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (3,5-difluorophenyl)methanesulfonyl chloride
• Synonyms: (3,5-Difluorophenyl)methanesulfonyl chloride; 3,5-Difluoro-alpha-toluenesulfonyl chloride; (3,5-difluorophenyl)methanesulfonyl chloride; alpha-(Chlorosulphonyl)-3,5-difluorotoluene; (3,5-Difluorophenyl)methanesulphonyl chloride; 3,5-(Difluorophenyl)methanesulfonyl chloride

Database IDs

• CAS Number: 163295-74-7
• MDL Number: MFCD09743349
• PubChem SID: 162059457
• PubChem CID: 16767455

CALCULATED PROPERTIES

• Acid pKa: 17.510057
• 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: 17.902384 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65°C; 63-66°C
• Partition Coefficient: 2.607

Safety Information

• Storage Warning: Corrosive/Harmful/Moisture Sensitive/Store under Argon; Moisture Sensitive; MOISTURE SENSITIVE, KEEP COLD, CORROSIVE
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%