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

• ChemBase ID: 273008
• Molecular Formular: C10H9FO2
• Molecular Mass: 180.1756632
• Monoisotopic Mass: 180.05865775
• SMILES: C(=C\C(=O)O)(/c1cc(F)ccc1)\C
• Canonical SMILES: OC(=O)/C=C(/c1cccc(c1)F)\C
• InChI: InChI=1S/C10H9FO2/c1-7(5-10(12)13)8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)
• InChIKey: VMVNCTFGRCBYFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11172849
• PubChem SID: 164328918
• PubChem CID: 15020106

CALCULATED PROPERTIES

• Acid pKa: 4.165023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2263407
• LogD (pH = 7.4): -0.4787649
• Log P: 2.5781827
• Molar Refractivity: 47.5583 cm^3
• Polarizability: 17.719765 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.781

Product Information

• Purity: 95%