2-chloro-6-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 68692
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: c1(c(cccc1C)Cl)S(=O)(=O)Cl
• Canonical SMILES: Cc1cccc(c1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C7H6Cl2O2S/c1-5-3-2-4-6(8)7(5)12(9,10)11/h2-4H,1H3
• InChIKey: FJVZVTWCAGCLCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-chloro-6-methylbenzenesulfonyl chloride
• Synonyms: 2-Chloro-6-methylbenzenesulfonylchloride; 6-Chloro-o-toluenesulfonyl choride; 2-Chloro-6-methylbenzenesulfonyl chloride; 2-Chloro-6-Methylbenzenesulfonyl chloride; 2-氯-6-甲基苯磺酰氯

Database IDs

• CAS Number: 25300-37-2
• MDL Number: MFCD00051767
• Beilstein Number: 2722659
• PubChem SID: 162034422
• PubChem CID: 15725370

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: 20.130333 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134°C/0.5mm
• Refractive Index: 1.5810

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 95+%; 97%; 98%