3-(2-oxopropoxy)benzonitrile

• ChemBase ID: 810711
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(cc(ccc1)OCC(=O)C)C#N
• Canonical SMILES: N#Cc1cccc(c1)OCC(=O)C
• InChI: InChI=1S/C10H9NO2/c1-8(12)7-13-10-4-2-3-9(5-10)6-11/h2-5H,7H2,1H3
• InChIKey: YHPUXUWNZOKLJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxopropoxy)benzonitrile
• IUPAC Traditional name: 3-(2-oxopropoxy)benzonitrile
• Synonyms: 3-(2-OXOPROPOXY)BENZONITRILE

Database IDs

• CAS Number: 18859-29-5

CALCULATED PROPERTIES

• Molar Refractivity: 47.8785 cm^3
• Polarizability: 18.433374 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 18.275179
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4792795
• LogD (pH = 7.4): 1.4792795
• Log P: 1.4792795

PROPERTIES

Product Information

• Purity: 98%