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

• ChemBase ID: 98266
• Molecular Formular: C11H7F3N2O4
• Molecular Mass: 288.1794896
• Monoisotopic Mass: 288.03579137
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)C(C#N)C(=O)OC)[O-]
• Canonical SMILES: N#CC(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C11H7F3N2O4/c1-20-10(17)8(5-15)7-3-2-6(11(12,13)14)4-9(7)16(18)19/h2-4,8H,1H3
• InChIKey: HDRIGUQRECFCAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• IUPAC Traditional name: methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
• Synonyms: methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate; Methyl 2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate 97%

Database IDs

• CAS Number: 13544-05-3
• MDL Number: MFCD00126371
• PubChem SID: 162084716
• PubChem CID: 2775353

CALCULATED PROPERTIES

• Acid pKa: 8.471278
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3668852
• LogD (pH = 7.4): 2.3320076
• Log P: 2.3673487
• Molar Refractivity: 60.7041 cm^3
• Polarizability: 21.723232 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%