2-methyl-6-(trifluoromethyl)pyridine-3-sulfonyl chloride

• ChemBase ID: 93871
• Molecular Formular: C7H5ClF3NO2S
• Molecular Mass: 259.6333096
• Monoisotopic Mass: 258.96816175
• SMILES: n1c(c(ccc1C(F)(F)F)S(=O)(=O)Cl)C
• Canonical SMILES: Cc1nc(ccc1S(=O)(=O)Cl)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO2S/c1-4-5(15(8,13)14)2-3-6(12-4)7(9,10)11/h2-3H,1H3
• InChIKey: BNCNLCKWRCXBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(trifluoromethyl)pyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-methyl-6-(trifluoromethyl)pyridine-3-sulfonyl chloride
• Synonyms: 2-Methyl-6-(trifluoromethyl)pyridine-3-sulfonyl chloride; 3-(Chlorosulphonyl)-2-methyl-6-(trifluoromethyl)pyridine; 2-Methyl-6-(trifluoromethyl)pyridine-3-sulphonyl chloride

Database IDs

• MDL Number: MFCD14583150
• PubChem SID: 162080526
• PubChem CID: 51342031

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0969453
• LogD (pH = 7.4): 2.0969453
• Log P: 2.0969453
• Molar Refractivity: 48.2885 cm^3
• Polarizability: 18.80979 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-59°C; 57-59°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45-60
• 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: 97%