methyl 2-cyanoprop-2-enoate

• ChemBase ID: 128333
• Molecular Formular: C5H5NO2
• Molecular Mass: 111.0987
• Monoisotopic Mass: 111.03202841
• SMILES: N#CC(=C)C(=O)OC
• Canonical SMILES: COC(=O)C(=C)C#N
• InChI: InChI=1S/C5H5NO2/c1-4(3-6)5(7)8-2/h1H2,2H3
• InChIKey: MWCLLHOVUTZFKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyanoprop-2-enoate
• IUPAC Traditional name: krazy-glue
• Synonyms: Methyl cyanoacrylate

Database IDs

• CAS Number: 137-05-3
• PubChem SID: 162222641
• PubChem CID: 8711
• Chemspider ID: 8387
• Wikipedia Title: Methyl_cyanoacrylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7240333
• LogD (pH = 7.4): 0.7240333
• Log P: 0.7240333
• Molar Refractivity: 27.1141 cm^3
• Polarizability: 10.362659 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -40°C
• Boiling Point: 48-49°C (2.5-2.7 mm Hg)
• Density: 1.1