6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid

• ChemBase ID: 70748
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: c1(cccc(n1)Oc1cc(ccc1)C(F)(F)F)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)8-3-1-4-9(7-8)20-11-6-2-5-10(17-11)12(18)19/h1-7H,(H,18,19)
• InChIKey: LFRASJXUIQMIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxylic acid
• Synonyms: 6-(3-(Trifluoromethyl)phenoxy)picolinic acid

Database IDs

• CAS Number: 137640-84-7
• MDL Number: MFCD00227526
• PubChem SID: 162036461
• PubChem CID: 4271775

CALCULATED PROPERTIES

• Acid pKa: 3.581252
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8372245
• LogD (pH = 7.4): 0.41494384
• Log P: 3.7715998
• Molar Refractivity: 63.3133 cm^3
• Polarizability: 23.358732 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%