4-methoxy-2-(trifluoromethyl)benzene-1-sulfonyl chloride

• ChemBase ID: 296887
• Molecular Formular: C8H6ClF3O3S
• Molecular Mass: 274.6446496
• Monoisotopic Mass: 273.96782739
• SMILES: COc1ccc(c(c1)C(F)(F)F)S(=O)(=O)Cl
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)S(=O)(=O)Cl
• InChI: InChI=1S/C8H6ClF3O3S/c1-15-5-2-3-7(16(9,13)14)6(4-5)8(10,11)12/h2-4H,1H3
• InChIKey: XOLLWGQBRDQKPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-2-(trifluoromethyl)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-2-(trifluoromethyl)benzenesulfonyl chloride
• Synonyms: 4-Methoxy-2-(trifluoromethyl)benzenesulfonyl chloride, JRD; 4-甲氧基-2-(三氟甲基)苯磺酰氯, JRD

Database IDs

• MDL Number: MFCD11519323
• PubChem SID: 180682418
• PubChem CID: 43590925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6397262
• LogD (pH = 7.4): 2.6397262
• Log P: 2.6397262
• Molar Refractivity: 52.6891 cm^3
• Polarizability: 20.4122 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60°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: 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: 97%