1,3-dimethyl 2-nitropropanedioate

• ChemBase ID: 137508
• Molecular Formular: C5H7NO6
• Molecular Mass: 177.11218
• Monoisotopic Mass: 177.02733695
• SMILES: COC(=O)C(C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)C(C(=O)OC)[N+](=O)[O-]
• InChI: InChI=1S/C5H7NO6/c1-11-4(7)3(6(9)10)5(8)12-2/h3H,1-2H3
• InChIKey: GLKRAUOJZYHDSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-nitropropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-nitropropanedioate
• Synonyms: Dimethyl nitromalonate; 硝基丙二酸二甲酯

Database IDs

• CAS Number: 5437-67-2
• MDL Number: MFCD00010228
• PubChem SID: 162231770; 24856490
• PubChem CID: 226085

CALCULATED PROPERTIES

• Acid pKa: 4.21886
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5136943
• LogD (pH = 7.4): -3.0753534
• Log P: -0.2163759
• Molar Refractivity: 34.1905 cm^3
• Polarizability: 13.788037 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100 °C/1 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.312 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(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: 98%
• Linear Formula: O2NCH(CO2CH3)2