(2Z)-2-fluoro-3-(pyridin-3-yl)prop-2-enoic acid

• ChemBase ID: 169249
• Molecular Formular: C8H6FNO2
• Molecular Mass: 167.1371432
• Monoisotopic Mass: 167.03825666
• SMILES: c1cncc(c1)/C=C(\F)/C(=O)O
• Canonical SMILES: OC(=O)/C(=C/c1cccnc1)/F
• InChI: InChI=1S/C8H6FNO2/c9-7(8(11)12)4-6-2-1-3-10-5-6/h1-5H,(H,11,12)/b7-4-
• InChIKey: JCFUUOVZEHIBNV-DAXSKMNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-fluoro-3-(pyridin-3-yl)prop-2-enoic acid
• IUPAC Traditional name: (2Z)-2-fluoro-3-(pyridin-3-yl)prop-2-enoic acid
• Synonyms: (2Z)-2-Fluoro-3-(3-pyridinyl)-2-propenoic Acid; Z-2-Fluoro-3-(3-pyridyl)acrylic Acid

Database IDs

• CAS Number: 359435-42-0
• PubChem SID: 162263381
• PubChem CID: 5706478

CALCULATED PROPERTIES

• Acid pKa: 2.662097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1545407
• LogD (pH = 7.4): -2.5142975
• Log P: -0.3682539
• Molar Refractivity: 41.1059 cm^3
• Polarizability: 15.087624 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Off-White Solid
• Melting Point: >265°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer