2-(chloromethyl)-3-(trifluoromethyl)pyridine

• ChemBase ID: 802167
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: n1c(c(ccc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1ncccc1C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-4-6-5(7(9,10)11)2-1-3-12-6/h1-3H,4H2
• InChIKey: MLBLYZSXWKRUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-3-(trifluoromethyl)pyridine
• Synonyms: 2-(CHLOROMETHYL)-3-(TRIFLUOROMETHYL)PYRIDINE

Database IDs

• CAS Number: 215867-86-0

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3002555
• LogD (pH = 7.4): 2.302112
• Log P: 2.302136
• Molar Refractivity: 39.2195 cm^3
• Polarizability: 14.452304 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%