3-(chloromethyl)-4-(trifluoromethyl)pyridine

• ChemBase ID: 815117
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: n1cc(c(cc1)C(F)(F)F)CCl
• Canonical SMILES: ClCc1cnccc1C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-3-5-4-12-2-1-6(5)7(9,10)11/h1-2,4H,3H2
• InChIKey: WCZOSQNZWBBWCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-4-(trifluoromethyl)pyridine
• IUPAC Traditional name: 3-(chloromethyl)-4-(trifluoromethyl)pyridine
• Synonyms: 3-(chloromethyl)-4-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 782431-54-3

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1808796
• LogD (pH = 7.4): 2.220134
• Log P: 2.220664
• Molar Refractivity: 39.7417 cm^3
• Polarizability: 14.450446 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%