3,4-dimethylbenzene-1-sulfonyl chloride

• ChemBase ID: 19238
• Molecular Formular: C8H9ClO2S
• Molecular Mass: 204.67386
• Monoisotopic Mass: 204.00117821
• SMILES: S(=O)(=O)(c1cc(c(cc1)C)C)Cl
• Canonical SMILES: Cc1ccc(cc1C)S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO2S/c1-6-3-4-8(5-7(6)2)12(9,10)11/h3-5H,1-2H3
• InChIKey: DNMQPRPJIWTNAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 3,4-dimethylbenzenesulfonyl chloride
• Synonyms: 3,4-dimethylbenzenesulfonyl chloride; 3,4-Dimethyl-benzenesulfonyl chloride; 3,4-Dimethylbenzenesulfonyl chloride; 3,4-二甲基苯磺酰氯

Database IDs

• CAS Number: 2905-30-8
• EC Number: 210-337-7
• MDL Number: MFCD00625742
• PubChem SID: 160982545
• PubChem CID: 3689743

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: 19.911982 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36 - 38°C
• Hydrophobicity(logP): 1.118

Safety Information

• Storage Warning: IRRITANT; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3096
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: false; 否
• 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: 95%; 98%