Ethyl 3-(3-nitrophenyl)-3-oxopropanoate supplier

Name
ETHYL 3-(3-NITROPHENYL)-3-OXOPROPANOATE
EINECS 257-670-4
CAS No. 52119-38-7
Article Data12
CAS DataBase
Density 1.277 g/cm³
Solubility
Melting Point 75-77 °C(lit.)
Formula C₁₁H₁₁NO₅
Boiling Point 314.37 °C at 760 mmHg
Molecular Weight 237.212
Flash Point 129.277 °C
Transport Information
Appearance tan solid
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
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;
PSA 89.19000
LogP 2.25390

Ethyl 3-(3-nitrophenyl)-3-oxopropanoate 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

Product Name

ETHYL 3-(3-NITROPHENYL)-3-OXOPROPANOATE

Ethyl 3-(3-nitrophenyl)-3-oxopropanoate Specification

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