3-fluoro-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 68979
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: c1(c(c(ccc1)F)C)S(=O)(=O)Cl
• Canonical SMILES: Fc1cccc(c1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c1-5-6(9)3-2-4-7(5)12(8,10)11/h2-4H,1H3
• InChIKey: WKJLXHQGXSWSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3-fluoro-2-methylbenzenesulfonyl chloride
• Synonyms: 3-fluoro-2-methylbenzene-1-sulfonyl chloride; 3-Fluoro-2-methylbenzenesulfonylchloride

Database IDs

• CAS Number: 875166-92-0
• MDL Number: MFCD07782175
• PubChem SID: 162034709
• PubChem CID: 24820485

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: 17.94951 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.812

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%