2-(3,5-dinitrobenzoyloxy)ethyl 2-methylprop-2-enoate

• ChemBase ID: 296622
• Molecular Formular: C13H12N2O8
• Molecular Mass: 324.24298
• Monoisotopic Mass: 324.05936535
• SMILES: CC(=C)C(=O)OCCOC(=O)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: O=C(c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])OCCOC(=O)C(=C)C
• InChI: InChI=1S/C13H12N2O8/c1-8(2)12(16)22-3-4-23-13(17)9-5-10(14(18)19)7-11(6-9)15(20)21/h5-7H,1,3-4H2,2H3
• InChIKey: PUOIRWDPECROBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dinitrobenzoyloxy)ethyl 2-methylprop-2-enoate
• IUPAC Traditional name: 2-(3,5-dinitrobenzoyloxy)ethyl 2-methylprop-2-enoate
• Synonyms: 2-(Methacryloyloxy)ethyl 3,5-dinitrobenzoate; 2-(丙烯酰氧)乙基 3,5-二硝基苯甲酸酯

Database IDs

• MDL Number: MFCD12546190
• PubChem SID: 180682153
• PubChem CID: 22242433

CALCULATED PROPERTIES

• Acid pKa: 17.47019
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9928913
• LogD (pH = 7.4): 2.9928913
• Log P: 2.9928913
• Molar Refractivity: 75.1729 cm^3
• Polarizability: 28.495474 Å^3
• Polar Surface Area: 138.88 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-28
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P305+P351+P338-P302+P352

Product Information

• Purity: 97%