2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid

• ChemBase ID: 93727
• Molecular Formular: C8H6F3NO3
• Molecular Mass: 221.1333496
• Monoisotopic Mass: 221.02997772
• SMILES: n1c(c(ccc1)C(=O)O)OCC(F)(F)F
• Canonical SMILES: OC(=O)c1cccnc1OCC(F)(F)F
• InChI: InChI=1S/C8H6F3NO3/c9-8(10,11)4-15-6-5(7(13)14)2-1-3-12-6/h1-3H,4H2,(H,13,14)
• InChIKey: HNTZJRQSJJHBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-(2,2,2-trifluoroethoxy)pyridine-3-carboxylic acid
• Synonyms: 2-(2,2,2-Trifluoroethoxy)nicotinic acid

Database IDs

• MDL Number: MFCD00114457
• PubChem SID: 162104915
• PubChem CID: 15267492

CALCULATED PROPERTIES

• Acid pKa: 4.4327903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.70201737
• LogD (pH = 7.4): -1.05874
• Log P: 1.8050388
• Molar Refractivity: 43.3841 cm^3
• Polarizability: 15.861726 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 2.352

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%