4-(furan-2-yl)benzoic acid

• ChemBase ID: 91621
• Molecular Formular: C11H8O3
• Molecular Mass: 188.17942
• Monoisotopic Mass: 188.04734412
• SMILES: o1c(ccc1)c1ccc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C11H8O3/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7H,(H,12,13)
• InChIKey: FOJYVBSPOBUCMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(furan-2-yl)benzoic acid
• IUPAC Traditional name: 4-(furan-2-yl)benzoic acid
• Synonyms: 2-(4-Carboxyphenyl)furan; 4-(Fur-2-yl)benzoic acid; 4-(2-furyl)benzoic acid

Database IDs

• CAS Number: 35461-98-4
• MDL Number: MFCD04039073
• PubChem SID: 162078320
• PubChem CID: 5138791

CALCULATED PROPERTIES

• Acid pKa: 3.8991268
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7317636
• LogD (pH = 7.4): -0.87574154
• Log P: 2.3383007
• Molar Refractivity: 50.8413 cm^3
• Polarizability: 20.465229 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231-232°C

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%