3-(furan-2-yl)benzoic acid

• ChemBase ID: 91620
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: o1cccc1c1cc(ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C11H8O3/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13)
• InChIKey: RQVVFGRDMHDHNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)benzoic acid
• IUPAC Traditional name: 3-(furan-2-yl)benzoic acid
• Synonyms: 3-(2-furyl)benzoic acid; 3-Fur-2-ylbenzoic acid

Database IDs

• CAS Number: 35461-99-5
• MDL Number: MFCD02690979
• PubChem SID: 162078319
• PubChem CID: 5037933

CALCULATED PROPERTIES

• Acid pKa: 3.9465475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.77743715
• LogD (pH = 7.4): -0.85062116
• Log P: 2.3383007
• Molar Refractivity: 50.8413 cm^3
• Polarizability: 20.464365 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156.5-158.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%