5-(2-phenylethynyl)furan-3-carboxylic acid

• ChemBase ID: 258193
• Molecular Formular: C13H8O3
• Molecular Mass: 212.20082
• Monoisotopic Mass: 212.04734412
• SMILES: c1(cc(C#Cc2ccccc2)oc1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(c1)C#Cc1ccccc1
• InChI: InChI=1S/C13H8O3/c14-13(15)11-8-12(16-9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,14,15)
• InChIKey: AAZNXBGLAHTTGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethynyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(2-phenylethynyl)furan-3-carboxylic acid
• Synonyms: 5-(phenylethynyl)-3-furoic acid

Database IDs

• MDL Number: MFCD11839727
• PubChem SID: 164314103
• PubChem CID: 39870422

CALCULATED PROPERTIES

• Acid pKa: 4.295546
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5834312
• LogD (pH = 7.4): -0.15408729
• Log P: 2.8121448
• Molar Refractivity: 53.5417 cm^3
• Polarizability: 21.695484 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.899

Product Information

• Purity: 95%