(2-fluorophenyl)methanesulfonyl chloride

• ChemBase ID: 19255
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: S(=O)(=O)(Cc1c(F)cccc1)Cl
• Canonical SMILES: Fc1ccccc1CS(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c8-12(10,11)5-6-3-1-2-4-7(6)9/h1-4H,5H2
• InChIKey: CJDWSUDXKHLMCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluorophenyl)methanesulfonyl chloride
• IUPAC Traditional name: (2-fluorophenyl)methanesulfonyl chloride
• Synonyms: (2-fluorophenyl)methanesulfonyl chloride; alpha-(Chlorosulphonyl)-2-fluorotoluene; (2-Fluorophenyl)methanesulphonyl chloride 95%; (2-Fluoro-phenyl)-methanesulfonyl chloride

Database IDs

• CAS Number: 24974-71-8
• MDL Number: MFCD04117455
• PubChem SID: 160982562
• PubChem CID: 573052

CALCULATED PROPERTIES

• Acid pKa: 17.235216
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8243871
• LogD (pH = 7.4): 1.8243871
• Log P: 1.8243871
• Molar Refractivity: 45.056 cm^3
• Polarizability: 18.052092 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54.5-56°C; 55 - 57°C
• Hydrophobicity(logP): 0.578

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%