ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate

• ChemBase ID: 9931
• Molecular Formular: C12H9F3N2O4
• Molecular Mass: 302.2060696
• Monoisotopic Mass: 302.05144144
• SMILES: c1c(cc(c(c1)C(C(=O)OCC)C#N)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C#N
• InChI: InChI=1S/C12H9F3N2O4/c1-2-21-11(18)9(6-16)8-4-3-7(12(13,14)15)5-10(8)17(19)20/h3-5,9H,2H2,1H3
• InChIKey: XZCXOZHXSNSXCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: ethyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• Synonyms: Ethyl α-cyano-2-nitro-4-(trifluoromethyl)phenyl-acetate; Ethyl cyano-[2-nitro-4-(trifluoromethyl)phenyl]acetate

Database IDs

• MDL Number: MFCD01861144
• PubChem SID: 160973238
• PubChem CID: 2774348

CALCULATED PROPERTIES

• Acid pKa: 15.701076
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7241566
• LogD (pH = 7.4): 2.7241566
• Log P: 2.7241566
• Molar Refractivity: 65.4527 cm^3
• Polarizability: 23.50216 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%