3-(chloromethyl)-5-(trifluoromethoxy)pyridine

• ChemBase ID: 815399
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: n1cc(cc(c1)OC(F)(F)F)CCl
• Canonical SMILES: ClCc1cncc(c1)OC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-2-5-1-6(4-12-3-5)13-7(9,10)11/h1,3-4H,2H2
• InChIKey: JABJXQCCVAWNKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(trifluoromethoxy)pyridine
• IUPAC Traditional name: 3-(chloromethyl)-5-(trifluoromethoxy)pyridine
• Synonyms: 3-(chloromethyl)-5-(trifluoromethoxy)pyridine

Database IDs

• CAS Number: 1060815-05-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.75627
• LogD (pH = 7.4): 2.7736993
• Log P: 2.773927
• Molar Refractivity: 36.8383 cm^3
• Polarizability: 15.258614 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%