5-(chloromethyl)-2-(2,2,2-trifluoroethoxy)pyridine

• ChemBase ID: 238344
• Molecular Formular: C8H7ClF3NO
• Molecular Mass: 225.5954896
• Monoisotopic Mass: 225.01682619
• SMILES: C(COc1ncc(cc1)CCl)(F)(F)F
• Canonical SMILES: ClCc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C8H7ClF3NO/c9-3-6-1-2-7(13-4-6)14-5-8(10,11)12/h1-2,4H,3,5H2
• InChIKey: UYAYWTOMHKANJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 159981-21-2
• MDL Number: MFCD10697566
• PubChem SID: 164294254
• PubChem CID: 21698296

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7342815
• LogD (pH = 7.4): 2.7346928
• Log P: 2.734698
• Molar Refractivity: 45.9948 cm^3
• Polarizability: 17.029705 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.82

Product Information

• Purity: 95%; 98%