4-chloro-2-(trifluoromethyl)pyridine

• ChemBase ID: 29912
• Molecular Formular: C6H3ClF3N
• Molecular Mass: 181.5429296
• Monoisotopic Mass: 180.99061144
• SMILES: C(c1cc(ccn1)Cl)(F)(F)F
• Canonical SMILES: FC(c1nccc(c1)Cl)(F)F
• InChI: InChI=1S/C6H3ClF3N/c7-4-1-2-11-5(3-4)6(8,9)10/h1-3H
• InChIKey: FZINIBTZNSPWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(trifluoromethyl)pyridine
• IUPAC Traditional name: 4-chloro-2-(trifluoromethyl)pyridine
• Synonyms: 4-Chloro-2-(trifluoromethyl)pyridine; 4-Chloro-(2-trifluoromethyl)pyridine; 2-TRIFLUOROMETHYL-4-CHLOROPYRIDINE

Database IDs

• CAS Number: 131748-14-6
• MDL Number: MFCD07368047
• PubChem SID: 160993219
• PubChem CID: 14761442

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6233137
• LogD (pH = 7.4): 2.6233168
• Log P: 2.6233168
• Molar Refractivity: 34.3076 cm^3
• Polarizability: 12.735461 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false

Product Information

• Purity: 97%; 98%