1,3-dimethyl 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]propanedioate

• ChemBase ID: 41176
• Molecular Formular: C12H9F3N2O8
• Molecular Mass: 366.2036696
• Monoisotopic Mass: 366.03109992
• SMILES: c1c(cc(c(c1[N+](=O)[O-])C(C(=O)OC)C(=O)OC)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: COC(=O)C(c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C12H9F3N2O8/c1-24-10(18)9(11(19)25-2)8-6(16(20)21)3-5(12(13,14)15)4-7(8)17(22)23/h3-4,9H,1-2H3
• InChIKey: JKMZBBUTIMVZME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]propanedioate
• Synonyms: dimethyl 2-[2,6-dinitro-4-(trifluoromethyl)phenyl]malonate; Dimethyl 2-[2,6-dinitro-4-(trifluoromethyl)phenyl] malonate

Database IDs

• MDL Number: MFCD03787071
• PubChem SID: 162045939
• PubChem CID: 2763834

CALCULATED PROPERTIES

• Acid pKa: 5.7918806
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.2162557
• LogD (pH = 7.4): 0.7875766
• Log P: 2.395278
• Molar Refractivity: 73.8186 cm^3
• Polarizability: 26.715574 Å^3
• Polar Surface Area: 144.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103 °C; 101-103°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%