5-(3-formylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71777
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: o1c(ccc1C(=O)O)COc1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H10O5/c14-7-9-2-1-3-10(6-9)17-8-11-4-5-12(18-11)13(15)16/h1-7H,8H2,(H,15,16)
• InChIKey: BCOINUORALKLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-formylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-formylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(3-Formylphenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD06653194
• PubChem SID: 162037165
• PubChem CID: 4715123

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4687803
• LogD (pH = 7.4): -1.5692511
• Log P: 1.8903807
• Molar Refractivity: 63.2424 cm^3
• Polarizability: 23.604818 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT