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

• ChemBase ID: 34129
• Molecular Formular: C13H8O3
• Molecular Mass: 212.20082
• Monoisotopic Mass: 212.04734412
• SMILES: c1(ccccc1)C#Cc1oc(cc1)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(o1)C#Cc1ccccc1
• InChI: InChI=1S/C13H8O3/c14-13(15)12-9-8-11(16-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,14,15)
• InChIKey: HFYACYZCOUYIFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-phenylethynyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-phenylethynyl)furan-2-carboxylic acid
• Synonyms: 5-(Phenylethynyl)-2-furoic acid; 5-(2-phenyleth-1-ynyl)-2-furoic acid; 5-(Phenylethynyl)furan-2-carboxylic acid, tech

Database IDs

• CAS Number: 130423-83-5
• MDL Number: MFCD00541949
• PubChem SID: 160997436
• PubChem CID: 2737138

CALCULATED PROPERTIES

• Acid pKa: 3.147072
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40529603
• LogD (pH = 7.4): -0.72215176
• Log P: 2.7321458
• Molar Refractivity: 53.4192 cm^3
• Polarizability: 21.698584 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212-213°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: TECH