5-(trifluoromethyl)pyridine-2-sulfonyl chloride

• ChemBase ID: 179107
• Molecular Formular: C6H3ClF3NO2S
• Molecular Mass: 245.6067296
• Monoisotopic Mass: 244.95251168
• SMILES: c1c(cnc(c1)S(=O)(=O)Cl)C(F)(F)F
• Canonical SMILES: FC(c1ccc(nc1)S(=O)(=O)Cl)(F)F
• InChI: InChI=1S/C6H3ClF3NO2S/c7-14(12,13)5-2-1-4(3-11-5)6(8,9)10/h1-3H
• InChIKey: MRIFFPWOMKLYKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)pyridine-2-sulfonyl chloride
• IUPAC Traditional name: 5-(trifluoromethyl)pyridine-2-sulfonyl chloride
• Synonyms: 5-(Trifluoromethyl)pyridine-2-sulfonyl Chloride; 5-Trifluoromethyl-2-pyridinesulfonyl Chloride, 95%, 10% in Benzene; 5-(trifluoromethyl)pyridine-2-sulfonyl chloride

Database IDs

• CAS Number: 174485-72-4
• MDL Number: MFCD07369680
• PubChem SID: 164235017
• PubChem CID: 11746909

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1741824
• LogD (pH = 7.4): 2.1741824
• Log P: 2.1741824
• Molar Refractivity: 44.3825 cm^3
• Polarizability: 17.115887 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Clear Colourless Solution
• Melting Point: 52 - 54°C
• Hydrophobicity(logP): -0.297

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• Storage Warning: Temperature and Moisture Sensitive

Product Information

• Purity: 95%; 98%