1,3-dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate

• ChemBase ID: 41712
• Molecular Formular: C12H10F3NO6
• Molecular Mass: 321.2061096
• Monoisotopic Mass: 321.04602171
• SMILES: c1(ccc(c(c1)C(C(=O)OC)C(=O)OC)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: COC(=O)C(c1cc(ccc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C12H10F3NO6/c1-21-10(17)9(11(18)22-2)7-5-6(12(13,14)15)3-4-8(7)16(19)20/h3-5,9H,1-2H3
• InChIKey: XLFFYSUFEZLRHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]propanedioate
• Synonyms: Dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]-malonate; dimethyl 2-[2-nitro-5-(trifluoromethyl)phenyl]malonate

Database IDs

• MDL Number: MFCD03787568
• PubChem SID: 162046475
• PubChem CID: 1480687

CALCULATED PROPERTIES

• Acid pKa: 9.287072
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4552228
• LogD (pH = 7.4): 2.4497008
• Log P: 2.4552937
• Molar Refractivity: 66.4939 cm^3
• Polarizability: 24.547716 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 65 °C; 64-65°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%