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Cas Database |
| Name |
4-Nitrobenzyl 2-diazoacetoacetate |
EINECS | 1806241-263-5 |
| CAS No. | 82551-63-1 | Density | N/A |
| PSA | 140.41000 | LogP | 0.12146 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C11H9N3O5 | Boiling Point | N/A |
| Molecular Weight | 263.21 | Flash Point | N/A |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
p-Nitrobenzyl a-diazoacetoacetate;p-Nitrobenzyl 2-diazoacetoacetate; |
Article Data | 11 |
4-Nitrobenzyl 2-diazoacetoacetate Specification
The 4-Nitrobenzyl 2-diazoacetoacetate, with CAS registry number 82551-63-1, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of 4-nitrobenzyl 2-diazo-3-oxobutanoate. And the chemical formula of this chemical is C11H9N3O5.
Physical properties of 4-Nitrobenzyl 2-diazoacetoacetate: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 20.82; (5)ACD/KOC (pH 7.4): 20.82; (6)#H bond acceptors: 8; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 7; (9)Polar Surface Area: 120.5 Å2.
You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)C(=[N+]=[N-])\C(=O)OCc1ccc(cc1)N(=O)=O
(2)InChI: InChI=1/C11H9N3O5/c1-7(15)10(13-12)11(16)19-6-8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3
(3)InChIKey: HEKGSEIAAGMGPL-UHFFFAOYAM
(4)Std. InChI: InChI=1S/C11H9N3O5/c1-7(15)10(13-12)11(16)19-6-8-2-4-9(5-3-8)14(17)18/h2-5H,6H2,1H3
(5)Std. InChIKey: HEKGSEIAAGMGPL-UHFFFAOYSA-N
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