2-[4-(chloromethyl)phenyl]-5-(trifluoromethyl)pyridine

• ChemBase ID: 100271
• Molecular Formular: C13H9ClF3N
• Molecular Mass: 271.6654696
• Monoisotopic Mass: 271.03756163
• SMILES: n1cc(ccc1c1ccc(cc1)CCl)C(F)(F)F
• Canonical SMILES: ClCc1ccc(cc1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H9ClF3N/c14-7-9-1-3-10(4-2-9)12-6-5-11(8-18-12)13(15,16)17/h1-6,8H,7H2
• InChIKey: JTXHHQDYEHXWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)phenyl]-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-[4-(chloromethyl)phenyl]-5-(trifluoromethyl)pyridine
• Synonyms: 2-[4-(chloromethyl)phenyl]-5-(trifluoromethyl)pyridine; 2-[4-(Chloromethyl)phenyl]-5-(trifluoromethyl)pyridine; 4-[5-(Trifluoromethyl)pyridin-2-yl]benzyl chloride 95%

Database IDs

• CAS Number: 613239-76-2
• MDL Number: MFCD09817479
• PubChem SID: 162087413
• PubChem CID: 22280067

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.250634
• LogD (pH = 7.4): 4.2537003
• Log P: 4.25374
• Molar Refractivity: 64.5059 cm^3
• Polarizability: 25.023905 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-78°C

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 95%