ethyl 2-nitropropanoate

• ChemBase ID: 52438
• Molecular Formular: C5H9NO4
• Molecular Mass: 147.12926
• Monoisotopic Mass: 147.05315777
• SMILES: C(=O)(C(C)[N+](=O)[O-])OCC
• Canonical SMILES: [O-][N+](=O)C(C(=O)OCC)C
• InChI: InChI=1S/C5H9NO4/c1-3-10-5(7)4(2)6(8)9/h4H,3H2,1-2H3
• InChIKey: ZXBGJDZWJJFFQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-nitropropanoate
• IUPAC Traditional name: ethyl 2-nitropropanoate
• Synonyms: Ethyl 2-nitropropionate; Ethyl 2-nitropropionate; 2-Nitropropionic acid ethyl ester; 2-硝基丙酸乙酯

Database IDs

• CAS Number: 2531-80-8
• MDL Number: MFCD00024818
• Beilstein Number: 774734
• PubChem SID: 162057201; 24860641
• PubChem CID: 97978

CALCULATED PROPERTIES

• Acid pKa: 7.6759706
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5753998
• LogD (pH = 7.4): 0.39384505
• Log P: 0.5782842
• Molar Refractivity: 31.6796 cm^3
• Polarizability: 12.79557 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 190-195°C; 75-76 °C/9 mmHg(lit.); 75-76°C/9mm
• Flash Point: 192.2 °F; 89 °C; 89°C(192°F)
• Density: 1.13 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.4210; n20/D 1.421(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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: 96%
• Linear Formula: CH3CH(NO2)CO2C2H5

DETAILS

Sigma Aldrich - 339407

Packaging
1 g in glass bottle