3-[6-(trifluoromethyl)pyridin-3-yl]propanoic acid

• ChemBase ID: 15540
• Molecular Formular: C9H8F3NO2
• Molecular Mass: 219.1605296
• Monoisotopic Mass: 219.05071316
• SMILES: C(=O)(CCc1cnc(cc1)C(F)(F)F)O
• Canonical SMILES: OC(=O)CCc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C9H8F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1,3,5H,2,4H2,(H,14,15)
• InChIKey: BMMLLDYJLFQFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[6-(trifluoromethyl)pyridin-3-yl]propanoic acid
• IUPAC Traditional name: 3-[6-(trifluoromethyl)pyridin-3-yl]propanoic acid
• Synonyms: 3-[2-(Trifluoromethyl)pyridin-5-yl]propanoic acid; 3-[6-(Trifluoromethyl)pyridin-3-yl]propanoic acid

Database IDs

• CAS Number: 539855-70-4
• MDL Number: MFCD06801326
• PubChem SID: 160978847
• PubChem CID: 2783390

CALCULATED PROPERTIES

• Acid pKa: 3.620346
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22042784
• LogD (pH = 7.4): -1.2362334
• Log P: 2.1015892
• Molar Refractivity: 45.4114 cm^3
• Polarizability: 16.84544 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98°C

Safety Information

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

Product Information

• Purity: 98%