5-(2-formylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71785
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: o1c(ccc1C(=O)O)COc1c(cccc1)C=O
• Canonical SMILES: O=Cc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H10O5/c14-7-9-3-1-2-4-11(9)17-8-10-5-6-12(18-10)13(15)16/h1-7H,8H2,(H,15,16)
• InChIKey: MPFWMNUHCKJVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-formylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-formylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(2-Formylphenoxy)methyl]-2-furoic acid; 5-((2-formylphenoxy)methyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06653195
• PubChem SID: 162037170
• PubChem CID: 4715125

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46878034
• LogD (pH = 7.4): -1.5692511
• Log P: 1.8903807
• Molar Refractivity: 63.2424 cm^3
• Polarizability: 23.606646 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT