2-(2-oxopropoxy)benzonitrile

• ChemBase ID: 58818
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: N#Cc1c(OCC(=O)C)cccc1
• Canonical SMILES: N#Cc1ccccc1OCC(=O)C
• InChI: InChI=1S/C10H9NO2/c1-8(12)7-13-10-5-3-2-4-9(10)6-11/h2-5H,7H2,1H3
• InChIKey: GOFWLYXRIRQRBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-oxopropoxy)benzonitrile
• IUPAC Traditional name: 2-(2-oxopropoxy)benzonitrile
• Synonyms: 2-(2-Oxopropoxy)benzonitrile

Database IDs

• MDL Number: MFCD02645326
• PubChem SID: 162063581
• PubChem CID: 5070307

CALCULATED PROPERTIES

• Acid pKa: 18.276022
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4792795
• LogD (pH = 7.4): 1.4792795
• Log P: 1.4792795
• Molar Refractivity: 47.8785 cm^3
• Polarizability: 18.435446 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false