2-(chloromethyl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 289637
• Molecular Formular: C7H5ClF3N
• Molecular Mass: 195.5695096
• Monoisotopic Mass: 195.00626151
• SMILES: FC(F)(F)c1cnc(CCl)cc1
• Canonical SMILES: ClCc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C7H5ClF3N/c8-3-6-2-1-5(4-12-6)7(9,10)11/h1-2,4H,3H2
• InChIKey: XOVKMILMYFEUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(Chloromethyl)-5-(trifluoromethyl)pyridine

Database IDs

• CAS Number: 128790-14-7
• PubChem SID: 180675168
• PubChem CID: 18361720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3003964
• LogD (pH = 7.4): 2.302114
• Log P: 2.302136
• Molar Refractivity: 39.2195 cm^3
• Polarizability: 14.452327 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%