cyanomethyl acetate

• ChemBase ID: 257838
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: N#CCOC(=O)C
• Canonical SMILES: CC(=O)OCC#N
• InChI: InChI=1S/C4H5NO2/c1-4(6)7-3-2-5/h3H2,1H3
• InChIKey: AJEHNBIPLQJTNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyanomethyl acetate
• IUPAC Traditional name: (acetyloxy)acetonitrile
• Synonyms: cyanomethyl acetate

Database IDs

• MDL Number: MFCD00242714
• PubChem SID: 164313748
• PubChem CID: 13843

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.54151946
• LogD (pH = 7.4): -0.54151946
• Log P: -0.54151946
• Molar Refractivity: 22.4767 cm^3
• Polarizability: 8.80034 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.565

Product Information

• Purity: 95%