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

• ChemBase ID: 271167
• Molecular Formular: C14H12O5
• Molecular Mass: 260.24208
• Monoisotopic Mass: 260.06847348
• SMILES: c1(c(cc(o1)COc1ccc(C=O)cc1)C)C(=O)O
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cc(c(o1)C(=O)O)C
• InChI: InChI=1S/C14H12O5/c1-9-6-12(19-13(9)14(16)17)8-18-11-4-2-10(7-15)3-5-11/h2-7H,8H2,1H3,(H,16,17)
• InChIKey: NBILDENICBXFLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12534386
• PubChem SID: 164327077
• PubChem CID: 43620851

CALCULATED PROPERTIES

• Acid pKa: 2.9483905
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.10557244
• LogD (pH = 7.4): -1.0766045
• Log P: 2.4038022
• Molar Refractivity: 68.2836 cm^3
• Polarizability: 25.357712 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.665

Product Information

• Purity: 95%