3-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile

• ChemBase ID: 165119
• Molecular Formular: C9H5NO2
• Molecular Mass: 159.1415
• Monoisotopic Mass: 159.03202841
• SMILES: c1c(cc2c(c1)COC2=O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)C(=O)OC2
• InChI: InChI=1S/C9H5NO2/c10-4-6-1-2-7-5-12-9(11)8(7)3-6/h1-3H,5H2
• InChIKey: SHFPTPKYWROKQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile
• IUPAC Traditional name: 3-oxo-1H-2-benzofuran-5-carbonitrile
• Synonyms: 1,3-Dihydro-1-oxoisobenzofuran-6-carbonitrile; 6-Cyanophthalide

Database IDs

• CAS Number: 89877-62-3
• PubChem SID: 162259252
• PubChem CID: 13289562

CALCULATED PROPERTIES

• Acid pKa: 15.123873
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3840463
• LogD (pH = 7.4): 1.3840463
• Log P: 1.3840463
• Molar Refractivity: 42.3595 cm^3
• Polarizability: 15.857309 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: White Solid
• Melting Point: 193-195°C

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - C982080

A useful synthetic intermediate.