5-(4-methylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 254155
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(oc(cc1)COc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H12O4/c1-9-2-4-10(5-3-9)16-8-11-6-7-12(17-11)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: DHFHOLRIPOTVQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-methylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-methylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(4-methylphenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD03421871
• PubChem SID: 164310065
• PubChem CID: 4682005

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.33213875
• LogD (pH = 7.4): -0.768332
• Log P: 2.6912997
• Molar Refractivity: 61.6996 cm^3
• Polarizability: 23.427008 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204 - 206°C
• Hydrophobicity(logP): 3.247

Product Information

• Purity: 95%