2-fluoro-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 98664
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)F)Cl
• Canonical SMILES: Cc1ccc(c(c1)F)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c1-5-2-3-7(6(9)4-5)12(8,10)11/h2-4H,1H3
• InChIKey: SDBFDPOFXLVGQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-fluoro-4-methylbenzenesulfonyl chloride
• Synonyms: 4-(Chlorosulphonyl)-3-fluorotoluene; 2-Fluoro-4-methylbenzenesulphonyl chloride; 2-fluoro-4-methylbenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 518070-29-6
• MDL Number: MFCD03094330
• PubChem SID: 162085050
• PubChem CID: 2778482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5756721
• LogD (pH = 7.4): 2.5756721
• Log P: 2.5756721
• Molar Refractivity: 45.5098 cm^3
• Polarizability: 17.9484 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; 42-44°C
• Flash Point: 110°C
• Hydrophobicity(logP): 0.812

Safety Information

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

Product Information

• Purity: 95%; 95+%