ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate

• ChemBase ID: 77596
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: O=C(/C(=C\c1ccc(cc1)O)/C#N)OCC
• Canonical SMILES: CCOC(=O)/C(=C\c1ccc(cc1)O)/C#N
• InChI: InChI=1S/C12H11NO3/c1-2-16-12(15)10(8-13)7-9-3-5-11(14)6-4-9/h3-7,14H,2H2,1H3
• InChIKey: HRBVVSOFSLPAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-(4-hydroxyphenyl)prop-2-enoate; 4-(2-Cyano-3-ethoxy-3-oxoprop-1-en-1-yl)phenol; Ethyl 2-cyano-3-(4-hydroxyphenyl)acrylate

Database IDs

• CAS Number: 6935-44-0
• MDL Number: MFCD00188426
• PubChem SID: 162042468
• PubChem CID: 1550980

CALCULATED PROPERTIES

• Acid pKa: 8.389319
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3798583
• LogD (pH = 7.4): 2.3383095
• Log P: 2.380415
• Molar Refractivity: 59.6121 cm^3
• Polarizability: 22.427586 Å^3
• Polar Surface Area: 70.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 201-202°C
• Flash Point: 110°C
• Density: 1.105

Safety Information

• Storage Warning: Harmful/Irritant