(2E)-3-(2-fluorophenyl)but-2-enoic acid

• ChemBase ID: 263313
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C(=C\C(=O)O)(/c1c(F)cccc1)\C
• Canonical SMILES: OC(=O)/C=C(/c1ccccc1F)\C
• InChI: InChI=1S/C10H9FO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-6H,1H3,(H,12,13)/b7-6+
• InChIKey: XXKVFOSJPHPHOZ-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2-fluorophenyl)but-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2-fluorophenyl)but-2-enoic acid
• Synonyms: 3-(2-fluorophenyl)but-2-enoic acid

Database IDs

• MDL Number: MFCD11172840
• PubChem SID: 164319223
• PubChem CID: 28791499

CALCULATED PROPERTIES

• Acid pKa: 3.991642
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0606751
• LogD (pH = 7.4): -0.5856615
• Log P: 2.5781827
• Molar Refractivity: 47.5583 cm^3
• Polarizability: 17.721455 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%