2-chloro-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 57881
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: c1(cc(c(cc1)S(=O)(=O)Cl)Cl)C
• Canonical SMILES: Cc1ccc(c(c1)Cl)S(=O)(=O)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c1-5-2-3-7(6(8)4-5)12(9,10)11/h2-4H,1H3
• InChIKey: JWFLSLOCDIEDGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-4-methylbenzenesulfonyl chloride
• Synonyms: 2-Chloro-4-methylbenzenesulfonyl chloride

Database IDs

• CAS Number: 55311-94-9
• MDL Number: MFCD08445042
• PubChem SID: 162062644
• PubChem CID: 289081

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.037015
• LogD (pH = 7.4): 3.037015
• Log P: 3.037015
• Molar Refractivity: 50.0982 cm^3
• Polarizability: 20.129 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.382

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%