6-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid

• ChemBase ID: 811517
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: OC(=O)c1cccc(n1)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: OC(=O)c1cccc(n1)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)20-9-4-1-3-8(7-9)10-5-2-6-11(17-10)12(18)19/h1-7H,(H,18,19)
• InChIKey: HNXVJZWPKGUBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
• Synonyms: 6-(3-(TRIFLUOROMETHOXY)PHENYL)PICOLINIC ACID

Database IDs

• CAS Number: 887983-58-6

CALCULATED PROPERTIES

• LogD (pH = 7.4): 0.94476086
• Log P: 3.1180487
• Molar Refractivity: 58.6198 cm^3
• Polarizability: 24.537281 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 0.94002795
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3616722

PROPERTIES

Product Information

• Purity: 98%