2-(4-methylphenoxymethyl)furan-3-carboxylic acid

• ChemBase ID: 310786
• Molecular Formular: C13H12O4
• Molecular Mass: 232.23198
• Monoisotopic Mass: 232.07355886
• SMILES: c1(c(occ1)COc1ccc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(cc1)OCc1occc1C(=O)O
• InChI: InChI=1S/C13H12O4/c1-9-2-4-10(5-3-9)17-8-12-11(13(14)15)6-7-16-12/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: YUKSPCVAXVOFAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxymethyl)furan-3-carboxylic acid
• IUPAC Traditional name: 2-(4-methylphenoxymethyl)furan-3-carboxylic acid
• Synonyms: 2-[(4-methylphenoxy)methyl]-3-furoic acid

Database IDs

• CAS Number: 331670-04-3
• MDL Number: MFCD00442870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5147424
• LogD (pH = 7.4): -0.21627766
• Log P: 2.7712986
• Molar Refractivity: 61.8221 cm^3
• Polarizability: 23.424257 Å^3
• Polar Surface Area: 59.67 Å^2