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

• ChemBase ID: 39736
• Molecular Formular: C11H11NO6
• Molecular Mass: 253.20814
• Monoisotopic Mass: 253.05863708
• SMILES: [N+](=O)(c1c(C(C(=O)OC)C(=O)OC)cccc1)[O-]
• Canonical SMILES: COC(=O)C(c1ccccc1[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C11H11NO6/c1-17-10(13)9(11(14)18-2)7-5-3-4-6-8(7)12(15)16/h3-6,9H,1-2H3
• InChIKey: YDGNTNNTVUTSQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-(2-nitrophenyl)propanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-(2-nitrophenyl)propanedioate
• Synonyms: Dimethyl 2-(2-nitrophenyl)malonate; Dimethyl 2-(2-nitrophenyl)propane-1,3-dioate; 2-(1,3-Dimethoxy-1,3-dioxopropan-2-yl)nitrobenzene

Database IDs

• CAS Number: 26465-37-2
• MDL Number: MFCD03617780
• PubChem SID: 161003043
• PubChem CID: 5192815

CALCULATED PROPERTIES

• Acid pKa: 9.86827
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5774267
• LogD (pH = 7.4): 1.5759712
• Log P: 1.5774453
• Molar Refractivity: 60.5202 cm^3
• Polarizability: 23.088709 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

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

Product Information

• Purity: >95%