1,3-dimethyl 2-(4-nitrophenyl)propanedioate

• ChemBase ID: 42169
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: c1(ccc(cc1)C(C(=O)OC)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C(c1ccc(cc1)[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C11H11NO6/c1-17-10(13)9(11(14)18-2)7-3-5-8(6-4-7)12(15)16/h3-6,9H,1-2H3
• InChIKey: PYUABAXAUVLRNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(4-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(4-nitrophenyl)propanedioate
• Synonyms: Dimethyl 2-(4-nitrophenyl)malonate

Database IDs

• CAS Number: 4033-88-9
• MDL Number: MFCD03425806
• PubChem SID: 162046932
• PubChem CID: 2764303

CALCULATED PROPERTIES

• Acid pKa: 12.244593
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5774451
• LogD (pH = 7.4): 1.5774391
• Log P: 1.5774453
• Molar Refractivity: 60.5202 cm^3
• Polarizability: 23.088287 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C; 125-127°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%