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

• ChemBase ID: 40584
• Molecular Formular: C12H10F3NO6
• Molecular Mass: 321.2061096
• Monoisotopic Mass: 321.04602171
• SMILES: c1(c([N+](=O)[O-])cc(C(F)(F)F)cc1)C(C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1[N+](=O)[O-])C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C12H10F3NO6/c1-21-10(17)9(11(18)22-2)7-4-3-6(12(13,14)15)5-8(7)16(19)20/h3-5,9H,1-2H3
• InChIKey: MBAQGFLNQDHQCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate
• Synonyms: dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]malonate; Dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]malonate; Dimethyl [2-nitro-4-(trifluoromethyl)phenyl]malonate 98%; 1,3-dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]propanedioate; Dimethyl 2-[2-nitro-4-(trifluoromethyl)phenyl]-malonate

Database IDs

• CAS Number: 290825-52-4
• MDL Number: MFCD03617804
• PubChem SID: 162045347
• PubChem CID: 2763558

CALCULATED PROPERTIES

• Acid pKa: 9.357837
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4552336
• LogD (pH = 7.4): 2.4505372
• Log P: 2.4552937
• Molar Refractivity: 66.4939 cm^3
• Polarizability: 24.547855 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 58 °C; 57-58°C; 63 - 65°C
• Hydrophobicity(logP): 2.058

Safety Information

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

Product Information

• Purity: >95%; 95%