3-(1-benzofuran-2-yl)-3-oxopropanenitrile

• ChemBase ID: 43147
• Molecular Formular: C11H7NO2
• Molecular Mass: 185.17878
• Monoisotopic Mass: 185.04767847
• SMILES: c1(oc2c(c1)cccc2)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C11H7NO2/c12-6-5-9(13)11-7-8-3-1-2-4-10(8)14-11/h1-4,7H,5H2
• InChIKey: GCABLKFGYPIVFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-benzofuran-2-yl)-3-oxopropanenitrile
• IUPAC Traditional name: benzofuran, 2-cyanoacetyl-
• Synonyms: 3-(1-Benzofuran-2-yl)-3-oxopropanenitrile; 2-CYANOACETYLCOUMARONE

Database IDs

• CAS Number: 5149-69-9
• MDL Number: MFCD00047286
• PubChem SID: 162047910
• PubChem CID: 21232

CALCULATED PROPERTIES

• Acid pKa: 6.893761
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5430173
• LogD (pH = 7.4): 0.9374523
• Log P: 1.5601952
• Molar Refractivity: 50.5028 cm^3
• Polarizability: 20.130665 Å^3
• Polar Surface Area: 54.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C; 149 - 151 °C; 149-151°C
• Hydrophobicity(logP): 1.279

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%

DETAILS

MP Biomedicals - 05206387

MP Biomedicals Rare Chemical collection