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

• ChemBase ID: 252872
• Molecular Formular: C7H5F3N2O3
• Molecular Mass: 222.1214096
• Monoisotopic Mass: 222.02522669
• SMILES: [N+](=O)(c1cnc(OCC(F)(F)F)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1)OCC(F)(F)F
• InChI: InChI=1S/C7H5F3N2O3/c8-7(9,10)4-15-6-2-1-5(3-11-6)12(13)14/h1-3H,4H2
• InChIKey: INIFPOGCBCXTPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04111378
• PubChem SID: 164308782
• PubChem CID: 613718

CALCULATED PROPERTIES

• Acid pKa: 19.825518
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.08744
• LogD (pH = 7.4): 2.08744
• Log P: 2.08744
• Molar Refractivity: 43.4526 cm^3
• Polarizability: 15.47592 Å^3
• Polar Surface Area: 67.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 43°C
• Hydrophobicity(logP): 2.622

Product Information

• Purity: 95%