4-fluoro-3-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 19202
• Molecular Formular: C7H6ClFO2S
• Molecular Mass: 208.6377432
• Monoisotopic Mass: 207.97610633
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)Cl
• Canonical SMILES: Fc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6ClFO2S/c1-5-4-6(12(8,10)11)2-3-7(5)9/h2-4H,1H3
• InChIKey: ALEQALYEZFNWOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluoro-3-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-fluoro-3-methylbenzenesulfonyl chloride
• Synonyms: 4-Fluoro-3-methyl-benzenesulfonyl chloride; 5-(Chlorosulphonyl)-2-fluorotoluene; 4-Fluoro-3-methylbenzenesulphonyl chloride; 4-Fluoro-3-Methylbenzenesulfonyl chloride; 4-fluoro-3-methylbenzene-1-sulfonyl chloride

Database IDs

• CAS Number: 629672-19-1
• MDL Number: MFCD01365818
• PubChem SID: 160982509
• PubChem CID: 2782758

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: 17.94727 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-40°C; 36 - 38°C
• Boiling Point: 77-79°C/0.1mm
• Hydrophobicity(logP): 0.812

Safety Information

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

Product Information

• Purity: 95%; 97%