ethyl (2E)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

• ChemBase ID: 42617
• Molecular Formular: C13H10F3NO2
• Molecular Mass: 269.2192096
• Monoisotopic Mass: 269.06636323
• SMILES: C(=C(\C(=O)OCC)/C#N)/c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)/C(=C/c1cccc(c1)C(F)(F)F)/C#N
• InChI: InChI=1S/C13H10F3NO2/c1-2-19-12(18)10(8-17)6-9-4-3-5-11(7-9)13(14,15)16/h3-7H,2H2,1H3/b10-6+
• InChIKey: VDMBMCYYOMBQEP-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate; ethyl 2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate; ethyl 2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
• Synonyms: Ethyl 2-cyano-3-[3-(trifluoromethyl)-phenyl]acrylate; Ethyl 2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate; 3-(2-Cyano-3-ethoxy-3-oxoprop-1-en-1-yl)benzotrifluoride; Ethyl 2-cyano-3-[3-(trifluoromethyl)phenyl]acrylate; ethyl 2-cyano-3-[3-(trifluoromethyl)phenyl]prop-2-enoate

Database IDs

• CAS Number: 149550-20-9
• MDL Number: MFCD03283527
• PubChem SID: 162047380
• PubChem CID: 726819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5618286
• LogD (pH = 7.4): 3.5618286
• Log P: 3.5618286
• Molar Refractivity: 63.6049 cm^3
• Polarizability: 22.98994 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-82°C; 81 - 82 °C
• Hydrophobicity(logP): 3.2

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 95%; 97+%