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

• ChemBase ID: 18898
• Molecular Formular: C8H8Cl2O3S
• Molecular Mass: 255.11832
• Monoisotopic Mass: 253.95712048
• SMILES: c1(c(cc(c(c1)Cl)C)OC)S(=O)(=O)Cl
• Canonical SMILES: COc1cc(C)c(cc1S(=O)(=O)Cl)Cl
• InChI: InChI=1S/C8H8Cl2O3S/c1-5-3-7(13-2)8(4-6(5)9)14(10,11)12/h3-4H,1-2H3
• InChIKey: BJRJHJZVSWZXIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-methylbenzene-1-sulfonyl chloride
• IUPAC Traditional name: 5-chloro-2-methoxy-4-methylbenzenesulfonyl chloride
• Synonyms: 5-Chloro-2-methoxy-p-toluenesulfonyl chloride; 5-Chloro-2-methoxy-4-methylbenzenesulfonyl chloride; 5-Chloro-2-methoxy-4-methylbenzenesulfonyl chloride; 5-氯-2-甲氧基-4-甲苯磺酰氯

Database IDs

• CAS Number: 889939-48-4
• MDL Number: MFCD08445709
• PubChem SID: 160982205
• PubChem CID: 17389862

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8793437
• LogD (pH = 7.4): 2.8793437
• Log P: 2.8793437
• Molar Refractivity: 56.5614 cm^3
• Polarizability: 22.660814 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-128°C; 128-129°C

Safety Information

• Storage Warning: IRRITANT; 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: 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: 97%