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

• ChemBase ID: 798915
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: n1c(c(ccc1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1cccnc1C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-4-5-2-1-3-12-6(5)7(9,10)11/h1-3H,4H2
• InChIKey: DWOQJLJLLCVGTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060814-58-5

CALCULATED PROPERTIES

• Molar Refractivity: 39.3697 cm^3
• Polarizability: 14.454214 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.606495
• LogD (pH = 7.4): 2.606514
• Log P: 2.6065142

PROPERTIES

Product Information

• Purity: 97%; 98%