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

• ChemBase ID: 269892
• Molecular Formular: C7H5ClF3NO
• Molecular Mass: 211.5689096
• Monoisotopic Mass: 211.00117613
• SMILES: C(COc1ncc(Cl)cc1)(F)(F)F
• Canonical SMILES: Clc1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H5ClF3NO/c8-5-1-2-6(12-3-5)13-4-7(9,10)11/h1-3H,4H2
• InChIKey: BMEAABIZRAHLIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17167169
• PubChem SID: 164325802
• PubChem CID: 50989395

CALCULATED PROPERTIES

• Acid pKa: 19.82552
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7514915
• LogD (pH = 7.4): 2.7515004
• Log P: 2.7515006
• Molar Refractivity: 40.9327 cm^3
• Polarizability: 15.310278 Å^3
• Polar Surface Area: 22.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.012

Product Information

• Purity: 95%