2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid

• ChemBase ID: 40292
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: c1(c(C(=O)O)cccn1)Oc1cc(ccc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-10(12(18)19)5-2-6-17-11/h1-7H,(H,18,19)
• InChIKey: OBRGOFGSXWAVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
• Synonyms: 2-[3-(Trifluoromethyl)phenoxy]nicotinic acid; 2-[3-(Trifluoromethyl)phenoxy]pyridine-3-carboxylic acid

Database IDs

• CAS Number: 36701-89-0
• MDL Number: MFCD01938784
• PubChem SID: 162045055
• PubChem CID: 215891

CALCULATED PROPERTIES

• Acid pKa: 4.419075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2715101
• LogD (pH = 7.4): 0.5123456
• Log P: 3.3857496
• Molar Refractivity: 63.6853 cm^3
• Polarizability: 23.355223 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 159 °C; 156-159°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%