ethyl (2Z)-2-cyano-3-hydroxy-3-phenylprop-2-enoate

• ChemBase ID: 54644
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: C(=C(\c1ccccc1)/O)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C(/c1ccccc1)\O)/C#N
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)11(14)9-6-4-3-5-7-9/h3-7,14H,2H2,1H3/b11-10-
• InChIKey: GHLQWWRVTBXSRX-KHPPLWFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-hydroxy-3-phenylprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-hydroxy-3-phenylprop-2-enoate
• Synonyms: Ethyl (2Z)-2-cyano-3-hydroxy-3-phenylprop-2-enoate

Database IDs

• CAS Number: 59551-62-1
• MDL Number: MFCD00995909
• PubChem SID: 162059407
• PubChem CID: 54676692

CALCULATED PROPERTIES

• Acid pKa: 6.409884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8801095
• LogD (pH = 7.4): 0.9042583
• Log P: 1.9304333
• Molar Refractivity: 59.5235 cm^3
• Polarizability: 22.43568 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%