5-chloro-2-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 118117
• Molecular Formular: C7H6Cl2O2S
• Molecular Mass: 225.09234
• Monoisotopic Mass: 223.94655579
• SMILES: S(=O)(=O)(c1cc(ccc1C)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C7H6Cl2O2S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,1H3
• InChIKey: VHBFBNCERXCECQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-methylbenzenesulfonyl chloride
• Synonyms: 5-Chloro-2-methylbenzenesulfonyl chloride; 5-chloro-2-methylbenzenesulfonyl chloride; 5-氯-2-甲基苯磺酰氯

Database IDs

• CAS Number: 34981-38-9
• EC Number: 252-306-0
• MDL Number: MFCD09742738
• PubChem SID: 162091126
• PubChem CID: 100415

CALCULATED PROPERTIES

• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• 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: 20.101233 Å^3

PROPERTIES

Physical Property

• Refractive Index: 1.5697
• Partition Coefficient: 2.981
• Hydrophobicity(logP): 1.382

Safety Information

• 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: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 90+%; 95%; 97%