2-(furan-2-yl)benzoic acid

• ChemBase ID: 91619
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: o1c(ccc1)c1c(cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccccc1c1ccco1
• InChI: InChI=1S/C11H8O3/c12-11(13)9-5-2-1-4-8(9)10-6-3-7-14-10/h1-7H,(H,12,13)
• InChIKey: QRUHYAWZHFTNEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)benzoic acid
• IUPAC Traditional name: 2-(furan-2-yl)benzoic acid
• Synonyms: 2-(Fur-2-yl)benzoic acid; 2-(2-furyl)benzoic acid

Database IDs

• CAS Number: 331942-47-3
• MDL Number: MFCD03990477
• PubChem SID: 162078318
• PubChem CID: 2772293

CALCULATED PROPERTIES

• Acid pKa: 3.3279548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.18200624
• LogD (pH = 7.4): -1.0817276
• Log P: 2.3383007
• Molar Refractivity: 50.8413 cm^3
• Polarizability: 20.470053 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86.5-87.5°C

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 97%