4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoic acid

• ChemBase ID: 98735
• Molecular Formular: C13H8F3NO3
• Molecular Mass: 283.2027296
• Monoisotopic Mass: 283.04562778
• SMILES: n1c(ccc(c1)C(F)(F)F)Oc1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C13H8F3NO3/c14-13(15,16)9-3-6-11(17-7-9)20-10-4-1-8(2-5-10)12(18)19/h1-7H,(H,18,19)
• InChIKey: CCNGYKFALZVXHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
• IUPAC Traditional name: 4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzoic acid
• Synonyms: 4-{[5-(Trifluoromethyl)pyridin-2-yl]oxy}benzoic acid

Database IDs

• MDL Number: MFCD00955325
• PubChem SID: 162085108
• PubChem CID: 3730311

CALCULATED PROPERTIES

• Acid pKa: 4.2670355
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1301363
• LogD (pH = 7.4): 0.39889467
• Log P: 3.3857496
• Molar Refractivity: 63.6853 cm^3
• Polarizability: 23.351044 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218 - 220°C
• Hydrophobicity(logP): 3.516

Safety Information

• Storage Warning: Irritant/Store under Argon

Product Information

• Purity: 95%