2-cyano-3-ethoxyprop-2-enoic acid

• ChemBase ID: 241426
• Molecular Formular: C6H7NO3
• Molecular Mass: 141.12468
• Monoisotopic Mass: 141.04259309
• SMILES: C(=C\OCC)(\C(=O)O)/C#N
• Canonical SMILES: CCO/C=C(\C(=O)O)/C#N
• InChI: InChI=1S/C6H7NO3/c1-2-10-4-5(3-7)6(8)9/h4H,2H2,1H3,(H,8,9)
• InChIKey: AVAQZFUVMGMHSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-ethoxyprop-2-enoic acid
• IUPAC Traditional name: 2-cyano-3-ethoxyprop-2-enoic acid
• Synonyms: 2-cyano-3-ethoxyprop-2-enoic acid

Database IDs

• MDL Number: MFCD00021687
• PubChem SID: 164297336
• PubChem CID: 6166165

CALCULATED PROPERTIES

• Acid pKa: 2.3734355
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7581644
• LogD (pH = 7.4): -3.2918336
• Log P: 0.22402878
• Molar Refractivity: 33.8225 cm^3
• Polarizability: 12.703184 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): -0.04

Product Information

• Purity: 95%