ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate

• ChemBase ID: 39776
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c1c(ccc(c1)/C=C(/C(=O)OCC)\C#N)C(C)(C)C
• Canonical SMILES: CCOC(=O)/C(=C/c1ccc(cc1)C(C)(C)C)/C#N
• InChI: InChI=1S/C16H19NO2/c1-5-19-15(18)13(11-17)10-12-6-8-14(9-7-12)16(2,3)4/h6-10H,5H2,1-4H3/b13-10+
• InChIKey: RTRPXXBSAKUJNP-JLHYYAGUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
• Synonyms: Ethyl 3-[4-(tert-butyl)phenyl]-2-cyanoacrylate

Database IDs

• CAS Number: 247099-46-3
• MDL Number: MFCD04241676
• PubChem SID: 161003083
• PubChem CID: 5307020

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2290363
• LogD (pH = 7.4): 4.2290363
• Log P: 4.2290363
• Molar Refractivity: 76.2971 cm^3
• Polarizability: 29.10003 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%