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

• ChemBase ID: 292319
• Molecular Formular: C7H6Cl2F3N
• Molecular Mass: 232.0304496
• Monoisotopic Mass: 230.98293922
• SMILES: Cl.FC(F)(F)c1cnc(CCl)cc1
• Canonical SMILES: ClCc1ccc(cn1)C(F)(F)F.Cl
• InChI: InChI=1S/C7H5ClF3N.ClH/c8-3-6-2-1-5(4-12-6)7(9,10)11;/h1-2,4H,3H2;1H
• InChIKey: LCLXKLCMJTUIRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856250-59-4
• PubChem SID: 180677850
• PubChem CID: 68691446

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+%