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| CAS No.: | 52119-38-7 |
|---|---|
| Name: | ETHYL 3-(3-NITROPHENYL)-3-OXOPROPANOATE |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C11H11NO5 |
| Molecular Weight: | 237.212 |
| Synonyms: | Aceticacid, (m-nitrobenzoyl)-, ethyl ester (7CI);Ethyl (3-nitrobenzoyl)acetate;Ethyl 3-(3-nitrophenyl)-3-oxopropanoate;Ethyl(m-nitrobenzoyl)acetate;benzenepropanoic acid, 3-nitro-β-oxo-, ethyl ester; |
| EINECS: | 257-670-4 |
| Density: | 1.277 g/cm3 |
| Melting Point: | 75-77 °C(lit.) |
| Boiling Point: | 314.37 °C at 760 mmHg |
| Flash Point: | 129.277 °C |
| Appearance: | tan solid |
| Hazard Symbols: |
 Xi
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| PSA: | 89.19000 |
| LogP: | 2.25390 |
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Specification
The Ethyl 3-(3-nitrophenyl)-3-oxopropanoate, with the CAS registry number 52119-38-7 and EINECS registry number 257-670-4, is also called benzenepropanoic acid, 3-nitro-β-oxo-, ethyl ester. It belongs to the following product categories: C10 to C11; Carbonyl Compounds; Esters. And the molecular formula of the chemical is C11H11NO5.
The characteristics of Ethyl 3-(3-nitrophenyl)-3-oxopropanoate are as followings: (1)ACD/LogP: 1.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.616; (4)ACD/LogD (pH 7.4): 1.613; (5)ACD/BCF (pH 5.5): 9.961; (6)ACD/BCF (pH 7.4): 9.887; (7)ACD/KOC (pH 5.5): 180.386; (8)ACD/KOC (pH 7.4): 179.045; (9)#H bond acceptors: 6; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 89.19 Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 58.5 cm3; (15)Molar Volume: 185.808 cm3; (16)Polarizability: 23.191×10-24cm3; (17)Surface Tension: 49.169 dyne/cm; (18)Density: 1.277 g/cm3; (19)Flash Point: 129.277 °C; (20)Enthalpy of Vaporization: 55.553 kJ/mol; (21)Boiling Point: 314.37 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: CCOC(=O)CC(=O)c1cccc(c1)N(=O)=O
(2)InChI: InChI=1/C11H11NO5/c1-2-17-11(14)7-10(13)8-4-3-5-9(6-8)12(15)16/h3-6H,2,7H2,1H3
(3)InChIKey: DSOJMGUVLXTQSE-UHFFFAOYAV