2-cyanophenyl acetate

• ChemBase ID: 89439
• Molecular Formular: C9H7NO2
• Molecular Mass: 161.15738
• Monoisotopic Mass: 161.04767847
• SMILES: O(c1ccccc1C#N)C(=O)C
• Canonical SMILES: N#Cc1ccccc1OC(=O)C
• InChI: InChI=1S/C9H7NO2/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-5H,1H3
• InChIKey: XXLKCUTUGWSJJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyanophenyl acetate
• IUPAC Traditional name: 2-cyanophenyl acetate
• Synonyms: 2-Acetoxybenzonitrile 98%

Database IDs

• CAS Number: 5715-02-6
• MDL Number: MFCD00017360
• PubChem SID: 162076319
• PubChem CID: 79791

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.436603
• LogD (pH = 7.4): 1.436603
• Log P: 1.436603
• Molar Refractivity: 42.912 cm^3
• Polarizability: 16.592724 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121°C

Safety Information

• Storage Warning: Irritant