ethyl (2E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

• ChemBase ID: 40923
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)C
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1)C)/C#N
• InChI: InChI=1S/C13H13NO2/c1-3-16-13(15)12(9-14)8-11-6-4-10(2)5-7-11/h4-8H,3H2,1-2H3/b12-8+
• InChIKey: KKIZDEFOEGGSKX-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-(4-methylphenyl)acrylate

Database IDs

• CAS Number: 2017-88-1; 18300-87-3
• MDL Number: MFCD00136329
• PubChem SID: 162045686
• PubChem CID: 682087

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1974015
• LogD (pH = 7.4): 3.1974015
• Log P: 3.1974015
• Molar Refractivity: 62.6724 cm^3
• Polarizability: 23.574524 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 89 °C; 86-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%