4-(5-formylfuran-2-yl)-2-hydroxybenzoic acid

• ChemBase ID: 11464
• Molecular Formular: C12H8O5
• Molecular Mass: 232.18892
• Monoisotopic Mass: 232.03717336
• SMILES: c1(c(cc(c2oc(cc2)C=O)cc1)O)C(=O)O
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C12H8O5/c13-6-8-2-4-11(17-8)7-1-3-9(12(15)16)10(14)5-7/h1-6,14H,(H,15,16)
• InChIKey: BKNVVYRQMKQLFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formylfuran-2-yl)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(5-formylfuran-2-yl)-2-hydroxybenzoic acid
• Synonyms: 4-(5-Formyl-furan-2-yl)-2-hydroxy-benzoic acid

Database IDs

• CAS Number: 436088-45-8
• MDL Number: MFCD02738007
• PubChem SID: 160974771
• PubChem CID: 832218

CALCULATED PROPERTIES

• Acid pKa: 2.6103146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48338187
• LogD (pH = 7.4): -1.1890167
• Log P: 2.3172388
• Molar Refractivity: 59.2837 cm^3
• Polarizability: 23.009363 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false