4-[5-(hydroxymethyl)furan-2-yl]benzoic acid

• ChemBase ID: 15197
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c2ccc(cc2)C(=O)O)oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C12H10O4/c13-7-10-5-6-11(16-10)8-1-3-9(4-2-8)12(14)15/h1-6,13H,7H2,(H,14,15)
• InChIKey: BEZNEPQDECMJAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(hydroxymethyl)furan-2-yl]benzoic acid
• IUPAC Traditional name: 4-[5-(hydroxymethyl)furan-2-yl]benzoic acid
• Synonyms: 4-(5-Hydroxymethyl-furan-2-yl)-benzoic acid

Database IDs

• MDL Number: MFCD06009963
• PubChem SID: 160978504
• PubChem CID: 1120998

CALCULATED PROPERTIES

• Acid pKa: 3.8969588
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.117674515
• LogD (pH = 7.4): -1.7242079
• Log P: 1.4909521
• Molar Refractivity: 57.5347 cm^3
• Polarizability: 22.92586 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false