4-oxo-3,4-dihydro-2H-1-benzopyran-6-carbonitrile

• ChemBase ID: 802980
• Molecular Formular: C10H7NO2
• Molecular Mass: 173.16808
• Monoisotopic Mass: 173.04767847
• SMILES: C1COc2ccc(cc2C1=O)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)C(=O)CCO2
• InChI: InChI=1S/C10H7NO2/c11-6-7-1-2-10-8(5-7)9(12)3-4-13-10/h1-2,5H,3-4H2
• InChIKey: FVBMSIFHHAWXLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3,4-dihydro-2H-1-benzopyran-6-carbonitrile
• IUPAC Traditional name: 4-oxo-2,3-dihydro-1-benzopyran-6-carbonitrile
• Synonyms: 4-OXOCHROMANE-6-CARBONITRILE

Database IDs

• CAS Number: 138801-92-0

CALCULATED PROPERTIES

• Acid pKa: 14.211626
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.16766
• LogD (pH = 7.4): 1.16766
• Log P: 1.16766
• Molar Refractivity: 46.7859 cm^3
• Polarizability: 17.69122 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%