1,3-diethyl 2-nitropropanedioate

• ChemBase ID: 147332
• Molecular Formular: C7H11NO6
• Molecular Mass: 205.16534
• Monoisotopic Mass: 205.05863708
• SMILES: CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
• InChI: InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3
• InChIKey: DAKKWKYIQGMKOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-nitropropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-nitropropanedioate
• Synonyms: Diethyl nitromalonate; Diethyl 2-nitromalonate; 硝基丙二酸二乙酯

Database IDs

• CAS Number: 603-67-8
• EC Number: 210-052-8
• MDL Number: MFCD00009142
• PubChem SID: 162241522; 24856491
• PubChem CID: 97657

CALCULATED PROPERTIES

• Acid pKa: 8.669817
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50624657
• LogD (pH = 7.4): 0.48382932
• Log P: 0.50654
• Molar Refractivity: 42.6835 cm^3
• Polarizability: 17.3633 Å^3
• Polar Surface Area: 95.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80 °C/0.2 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.174 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: O2NCH(CO2C2H5)2

DETAILS

Sigma Aldrich - 276111

Packaging
25 g in glass bottle