2-chloro-3-(trifluoromethoxy)pyridine

• ChemBase ID: 71366
• Molecular Formular: C6H3ClF3NO
• Molecular Mass: 197.5423296
• Monoisotopic Mass: 196.98552606
• SMILES: c1(c(cccn1)OC(F)(F)F)Cl
• Canonical SMILES: FC(Oc1cccnc1Cl)(F)F
• InChI: InChI=1S/C6H3ClF3NO/c7-5-4(2-1-3-11-5)12-6(8,9)10/h1-3H
• InChIKey: VJUMNUANNCTDHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(trifluoromethoxy)pyridine
• IUPAC Traditional name: 2-chloro-3-(trifluoromethoxy)pyridine
• Synonyms: 2-Chloro-3-(trifluoromethoxy)pyridine

Database IDs

• CAS Number: 1206980-39-3
• MDL Number: MFCD17168453
• PubChem SID: 162036956
• PubChem CID: 49871751

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0108979
• LogD (pH = 7.4): 3.0109067
• Log P: 3.010907
• Molar Refractivity: 32.8375 cm^3
• Polarizability: 13.613433 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 97%