2-methoxy-4-methylbenzene-1-sulfonyl chloride

• ChemBase ID: 302482
• Molecular Formular: C8H9ClO3S
• Molecular Mass: 220.67326
• Monoisotopic Mass: 219.99609283
• SMILES: Cc1ccc(c(c1)OC)S(=O)(=O)Cl
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)Cl
• InChI: InChI=1S/C8H9ClO3S/c1-6-3-4-8(13(9,10)11)7(5-6)12-2/h3-5H,1-2H3
• InChIKey: BEDNMYGUVYQPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 2-methoxy-4-methylbenzenesulfonyl chloride
• Synonyms: 2-Methoxy-4-methylbenzenesulfonyl chloride; 2-Methoxy-4-Methylbenzene-1-sulfonyl chloride; 2-甲氧基-4-甲基苯磺酰氯

Database IDs

• CAS Number: 216394-11-5
• MDL Number: MFCD01318157
• Beilstein Number: 2838636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.275299
• LogD (pH = 7.4): 2.275299
• Log P: 2.275299
• Molar Refractivity: 51.7566 cm^3
• Polarizability: 20.712784 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-89°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 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: 98%