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

• ChemBase ID: 272131
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1(c(occ1)COc1ccc(C=O)cc1)C(=O)O
• Canonical SMILES: O=Cc1ccc(cc1)OCc1occc1C(=O)O
• InChI: InChI=1S/C13H10O5/c14-7-9-1-3-10(4-2-9)18-8-12-11(13(15)16)5-6-17-12/h1-7H,8H2,(H,15,16)
• InChIKey: LLPYZPOQHKWXFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12072646
• PubChem SID: 164328041
• PubChem CID: 43477568

CALCULATED PROPERTIES

• Acid pKa: 4.265869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7138234
• LogD (pH = 7.4): -1.0171967
• Log P: 1.9703796
• Molar Refractivity: 63.3649 cm^3
• Polarizability: 23.601551 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.166

Product Information

• Purity: 95%