2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 52726
• Molecular Formular: C9H9ClF3NO
• Molecular Mass: 239.6220696
• Monoisotopic Mass: 239.03247625
• SMILES: c1(c(c(ccn1)OCC(F)(F)F)C)CCl
• Canonical SMILES: ClCc1nccc(c1C)OCC(F)(F)F
• InChI: InChI=1S/C9H9ClF3NO/c1-6-7(4-10)14-3-2-8(6)15-5-9(11,12)13/h2-3H,4-5H2,1H3
• InChIKey: AENYCMZUDXQARW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine
• IUPAC Traditional name: 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine
• Synonyms: 2-Chloromethyl-3-methyl-4-(2,2,2-trifluoro-ethoxy)-pyridine; 2-(chloromethyl)-3-methyl-4-(2,2,2-trifluoroethoxy)pyridine

Database IDs

• CAS Number: 128430-66-0
• MDL Number: MFCD03001422
• PubChem SID: 162057489
• PubChem CID: 689080

CALCULATED PROPERTIES

• Acid pKa: 19.85847
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1927147
• LogD (pH = 7.4): 2.720443
• Log P: 2.7351336
• Molar Refractivity: 50.2003 cm^3
• Polarizability: 18.741333 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%