5-(4-fluorophenyl)-2-methylfuran-3-carboxylic acid

• ChemBase ID: 101757
• Molecular Formular: C12H9FO3
• Molecular Mass: 220.1964632
• Monoisotopic Mass: 220.05357237
• SMILES: c1(cc(oc1C)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1oc(c(c1)C(=O)O)C
• InChI: InChI=1S/C12H9FO3/c1-7-10(12(14)15)6-11(16-7)8-2-4-9(13)5-3-8/h2-6H,1H3,(H,14,15)
• InChIKey: NGJWATPYRGMGHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenyl)-2-methylfuran-3-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-2-methylfuran-3-carboxylic acid
• Synonyms: 5-(4-fluorophenyl)-2-methyl-3-furoic acid

Database IDs

• CAS Number: 111787-88-3
• MDL Number: MFCD05865129
• PubChem SID: 162088872
• PubChem CID: 2794741

CALCULATED PROPERTIES

• Acid pKa: 4.127208
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2927613
• LogD (pH = 7.4): -0.40107468
• Log P: 2.680564
• Molar Refractivity: 56.2074 cm^3
• Polarizability: 21.91364 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%