5-methyl-4-(phenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 266465
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(oc(c(c1)COc1ccccc1)C)C(=O)O
• Canonical SMILES: Cc1oc(cc1COc1ccccc1)C(=O)O
• InChI: InChI=1S/C13H12O4/c1-9-10(7-12(17-9)13(14)15)8-16-11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: AYYNONLALKSFOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(phenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-methyl-4-(phenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-methyl-4-(phenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD09705513
• PubChem SID: 164322375
• PubChem CID: 20986095

CALCULATED PROPERTIES

• Acid pKa: 3.1544893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.13751335
• LogD (pH = 7.4): -0.9956718
• Log P: 2.4574385
• Molar Refractivity: 61.9306 cm^3
• Polarizability: 23.428066 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 3.197

Product Information

• Purity: 95%