3-(furan-3-yl)benzoic acid

• ChemBase ID: 244458
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: c1(c2cc(C(=O)O)ccc2)cocc1
• Canonical SMILES: OC(=O)c1cccc(c1)c1cocc1
• InChI: InChI=1S/C11H8O3/c12-11(13)9-3-1-2-8(6-9)10-4-5-14-7-10/h1-7H,(H,12,13)
• InChIKey: DCAILKBZRXPEOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-yl)benzoic acid
• IUPAC Traditional name: 3-(furan-3-yl)benzoic acid
• Synonyms: 3-(furan-3-yl)benzoic acid

Database IDs

• MDL Number: MFCD19612429
• PubChem SID: 164300368
• PubChem CID: 18945133

CALCULATED PROPERTIES

• Acid pKa: 3.9886334
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.89790183
• LogD (pH = 7.4): -0.7472538
• Log P: 2.4182997
• Molar Refractivity: 50.9638 cm^3
• Polarizability: 20.461226 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.949

Product Information

• Purity: 95%