ethyl 2-cyano-2-methylacetate

• ChemBase ID: 265188
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C(=O)(C(C#N)C)OCC
• Canonical SMILES: CC(C(=O)OCC)C#N
• InChI: InChI=1S/C6H9NO2/c1-3-9-6(8)5(2)4-7/h5H,3H2,1-2H3
• InChIKey: MIHRVXYXORIINI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-methylacetate
• IUPAC Traditional name: ethyl 2-cyanopropionate
• Synonyms: ethyl 2-cyano-2-methylacetate

Database IDs

• MDL Number: MFCD00013812
• PubChem SID: 164321098
• PubChem CID: 98018

CALCULATED PROPERTIES

• Acid pKa: 9.293508
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.77245086
• LogD (pH = 7.4): 0.76707006
• Log P: 0.7725199
• Molar Refractivity: 32.0593 cm^3
• Polarizability: 12.435976 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%