ethyl 2-phenylprop-2-enoate

• ChemBase ID: 168389
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: c1(C(=C)C(=O)OCC)ccccc1
• Canonical SMILES: CCOC(=O)C(=C)c1ccccc1
• InChI: InChI=1S/C11H12O2/c1-3-13-11(12)9(2)10-7-5-4-6-8-10/h4-8H,2-3H2,1H3
• InChIKey: BOIWYTYYWPXGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-phenylprop-2-enoate
• IUPAC Traditional name: ethyl 2-phenylprop-2-enoate
• Synonyms: α-Methylenebenzeneacetic Acid Ethyl Ester; Atropic Acid Ethyl Ester; 2-Phenylacrylic Acid Ethyl Ester; Ethyl 2-Phenylacrylate; Ethyl 2-Phenylprop-2-enoate; Ethyl α-Phenylacrylate; Ethyl Atropate; Ethyl 2-phenylacrylate

Database IDs

• CAS Number: 22286-82-4
• MDL Number: MFCD00026862
• PubChem SID: 162262521
• PubChem CID: 89651

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9370704
• LogD (pH = 7.4): 2.9370704
• Log P: 2.9370704
• Molar Refractivity: 51.2612 cm^3
• Polarizability: 20.12752 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Colourless Liquid

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - E897350

Intermediate in the production of Tilidine and derivatives of Tilidine.

REFERENCES

• Chen, H., et al.: J. Med. Chem., 43, 1398 (2000)
• Tizot, A., et al.: Med. Chem., 5, 208 (2000)