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

• ChemBase ID: 311611
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c(cc(o1)COc1ccccc1)C)C(=O)O
• Canonical SMILES: OC(=O)c1oc(cc1C)COc1ccccc1
• InChI: InChI=1S/C13H12O4/c1-9-7-11(17-12(9)13(14)15)8-16-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: AJUGKZCPMRYOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 3-methyl-5-(phenoxymethyl)furan-2-carboxylic acid
• Synonyms: 3-methyl-5-(phenoxymethyl)-2-furoic acid

Database IDs

• CAS Number: 303064-47-3
• MDL Number: MFCD00469699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18192519
• LogD (pH = 7.4): -0.7891068
• Log P: 2.6912997
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 23.427073 Å^3
• Polar Surface Area: 59.67 Å^2