3-(5-fluoropyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 270898
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: C(=O)(/C=C/c1cc(F)cnc1)O
• Canonical SMILES: OC(=O)/C=C/c1cncc(c1)F
• InChI: InChI=1S/C8H6FNO2/c9-7-3-6(4-10-5-7)1-2-8(11)12/h1-5H,(H,11,12)
• InChIKey: ZPEUSCORKLJHLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-fluoropyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-fluoropyridin-3-yl)prop-2-enoic acid
• Synonyms: 3-(5-fluoropyridin-3-yl)prop-2-enoic acid

Database IDs

• MDL Number: MFCD03265776
• PubChem SID: 164326808
• PubChem CID: 5709904

CALCULATED PROPERTIES

• Acid pKa: 3.5251446
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9442507
• LogD (pH = 7.4): -2.3183713
• Log P: 0.8470502
• Molar Refractivity: 41.1194 cm^3
• Polarizability: 15.055557 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 0.969

Product Information

• Purity: 95%