2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2-oxazolidin-4-ol

• ChemBase ID: 65439
• Molecular Formular: C9H8ClF3N2O2
• Molecular Mass: 268.6202296
• Monoisotopic Mass: 268.02263985
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)OCC(C1)O
• Canonical SMILES: OC1CON(C1)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H8ClF3N2O2/c10-7-1-5(9(11,12)13)2-14-8(7)15-3-6(16)4-17-15/h1-2,6,16H,3-4H2
• InChIKey: ZOUZSXLXKJUWIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2-oxazolidin-4-ol
• IUPAC Traditional name: 2-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2-oxazolidin-4-ol
• Synonyms: 2-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1,2-oxazolidin-4-ol

Database IDs

• MDL Number: MFCD21333205
• PubChem SID: 162031178
• PubChem CID: 66545136

CALCULATED PROPERTIES

• Acid pKa: 13.928933
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1398191
• LogD (pH = 7.4): 2.1398768
• Log P: 2.1398776
• Molar Refractivity: 64.2614 cm^3
• Polarizability: 20.110191 Å^3
• Polar Surface Area: 45.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%