2-(chloromethyl)-5-(trifluoromethoxy)pyridine

• ChemBase ID: 815391
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: n1c(ccc(c1)OC(F)(F)F)CCl
• Canonical SMILES: ClCc1ccc(cn1)OC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-3-5-1-2-6(4-12-5)13-7(9,10)11/h1-2,4H,3H2
• InChIKey: WTXDLQCNOZMUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1060814-93-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.851459
• LogD (pH = 7.4): 2.855349
• Log P: 2.855399
• Molar Refractivity: 36.3161 cm^3
• Polarizability: 15.259705 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%