ethyl (2Z)-2-cyano-3-hydroxy-3-(4-methylphenyl)prop-2-enoate

• ChemBase ID: 54642
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: C(=C(\c1ccc(cc1)C)/O)(/C(=O)OCC)\C#N
• Canonical SMILES: CCOC(=O)/C(=C(/c1ccc(cc1)C)\O)/C#N
• InChI: InChI=1S/C13H13NO3/c1-3-17-13(16)11(8-14)12(15)10-6-4-9(2)5-7-10/h4-7,15H,3H2,1-2H3/b12-11-
• InChIKey: MBHFXBYWRYRXHL-QXMHVHEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-2-cyano-3-hydroxy-3-(4-methylphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-2-cyano-3-hydroxy-3-(4-methylphenyl)prop-2-enoate
• Synonyms: ethyl (2Z)-2-cyano-3-hydroxy-3-(4-methylphenyl)prop-2-enoate; Ethyl (2Z)-2-cyano-3-hydroxy-3-(4-methylphenyl)-prop-2-enoate

Database IDs

• MDL Number: MFCD18651762
• PubChem SID: 162059405
• PubChem CID: 56773407

CALCULATED PROPERTIES

• Acid pKa: 6.701158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4173915
• LogD (pH = 7.4): 1.6690131
• Log P: 2.4438548
• Molar Refractivity: 64.5647 cm^3
• Polarizability: 24.196602 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45 °C; 43-45°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%