3-(5-phenylfuran-2-yl)propanoic acid

• ChemBase ID: 13382
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1cc(oc1c1ccccc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(o1)c1ccccc1
• InChI: InChI=1S/C13H12O3/c14-13(15)9-7-11-6-8-12(16-11)10-4-2-1-3-5-10/h1-6,8H,7,9H2,(H,14,15)
• InChIKey: JKBUDDSGMWGQDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-phenylfuran-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-phenylfuran-2-yl)propanoic acid
• Synonyms: 3-(5-Phenyl-furan-2-yl)-propionic acid; 3-(5-phenyl-2-furyl)propanoic acid

Database IDs

• CAS Number: 3465-61-0
• MDL Number: MFCD02197860
• PubChem SID: 160976689
• PubChem CID: 593970

CALCULATED PROPERTIES

• Acid pKa: 4.8110027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7578982
• LogD (pH = 7.4): -0.015831975
• Log P: 2.5271285
• Molar Refractivity: 59.5252 cm^3
• Polarizability: 24.176962 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 3.177

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%