4-(2-oxopropoxy)benzonitrile

• ChemBase ID: 810700
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1(ccc(cc1)OCC(=O)C)C#N
• Canonical SMILES: N#Cc1ccc(cc1)OCC(=O)C
• InChI: InChI=1S/C10H9NO2/c1-8(12)7-13-10-4-2-9(6-11)3-5-10/h2-5H,7H2,1H3
• InChIKey: ZMBPGSPIFXRUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxopropoxy)benzonitrile
• IUPAC Traditional name: 4-(2-oxopropoxy)benzonitrile
• Synonyms: 4-(2-OXOPROPOXY)BENZONITRILE

Database IDs

• CAS Number: 18859-28-4

CALCULATED PROPERTIES

• Acid pKa: 18.275122
• 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: 18.432596 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%