(2E)-3-[6-(trifluoromethyl)pyridin-3-yl]prop-2-enoic acid

• ChemBase ID: 15539
• Molecular Formular: C9H6F3NO2
• Molecular Mass: 217.1446496
• Monoisotopic Mass: 217.0350631
• SMILES: C(=O)(/C=C/c1cnc(cc1)C(F)(F)F)O
• Canonical SMILES: OC(=O)/C=C/c1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2/c10-9(11,12)7-3-1-6(5-13-7)2-4-8(14)15/h1-5H,(H,14,15)/b4-2+
• InChIKey: ATQAZNAOJJOPTL-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 773131-93-4
• MDL Number: MFCD06205688
• PubChem SID: 160978846
• PubChem CID: 5709645

CALCULATED PROPERTIES

• Acid pKa: 3.6638408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3446851
• LogD (pH = 7.4): -1.1390088
• Log P: 2.1821127
• Molar Refractivity: 46.5047 cm^3
• Polarizability: 16.65111 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 232-236°C

Safety Information

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

Product Information

• Purity: 98%