2,5-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 25786
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)C)Cl
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)Cl)C
• InChI: InChI=1S/C8H9ClO2S/c1-6-3-4-7(2)8(5-6)12(9,10)11/h3-5H,1-2H3
• InChIKey: FZVZUIBYLZZOEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2,5-dimethylbenzenesulfonyl chloride
• Synonyms: p-Xylene-2-sulfonyl chloride; 2,5-Dimethylbenzenesulfonyl chloride; 2,5-Dimethylbenzenesulfonyl chloride; 2-(Chlorosulphonyl)-p-xylene; 2,5-Dimethylbenzenesulphonyl chloride; 2,5-Dimethylphenylsulfonyl chloride; 2,5-二甲基苯磺酰氯

Database IDs

• CAS Number: 19040-62-1
• MDL Number: MFCD00024875
• PubChem SID: 160989093
• PubChem CID: 87910

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9463916
• LogD (pH = 7.4): 2.9463916
• Log P: 2.9463916
• Molar Refractivity: 50.3346 cm^3
• Polarizability: 19.913198 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid/solid
• Melting Point: 20°C
• Boiling Point: 120-125°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3094
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: false; 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%; 98%