Name: ETHYL 3-NITROPROPANOATE
SKU: 3590-37-2

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Basic Information

Molecular Structure:
CAS No.:	3590-37-2
Name:	ETHYL 3-NITROPROPANOATE
Article Data:	17

Formula:	C₅H₉NO₄
Molecular Weight:	147.131
Synonyms:	Ethyl b-nitropropionate;Ethyl 3-nitropropanoate;Propionicacid, 3-nitro-, ethyl ester (7CI,8CI);3-Nitropropanoic acid ethyl ester;4-Methyl-3-nitropyridine;
Density:	1.155 g/cm³
Melting Point:	160-165 °C
Boiling Point:	223.279 °C at 760 mmHg
Flash Point:	105.966 °C
PSA:	72.12000
LogP:	0.73950

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Specification

The Propanoic acid,3-nitro-, ethyl ester, with the CAS registry number 3590-37-2, is also known as 4-Methyl-3-nitropyridine. This chemical's molecular formula is C₅H₉NO₄ and molecular weight is 147.13. What's more, its systematic name is Ethyl 3-nitropropanoate.

Physical properties of Propanoic acid,3-nitro-, ethyl ester are: (1)ACD/LogP: 0.586; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.58; (4)ACD/LogD (pH 7.4): 0.41; (5)ACD/BCF (pH 5.5): 1.63; (6)ACD/BCF (pH 7.4): 1.10; (7)ACD/KOC (pH 5.5): 49.34; (8)ACD/KOC (pH 7.4): 33.11; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.432; (14)Molar Refractivity: 33.011 cm³; (15)Molar Volume: 127.33 cm³; (16)Polarizability: 13.086×10^-24cm³; (17)Surface Tension: 37.15 dyne/cm; (18)Density: 1.155 g/cm³; (19)Flash Point: 105.966 °C; (20)Enthalpy of Vaporization: 45.976 kJ/mol; (21)Boiling Point: 223.279 °C at 760 mmHg; (22)Vapour Pressure: 0.097 mmHg at 25°C.

Preparation of Propanoic acid,3-nitro-, ethyl ester: this chemical can be prepared by ethanol and 3-nitro-propionic acid at the temperature of 90 °C. This reaction will need reagent p-TsOH and solvent benzene with the reaction time of 6 hours. The yield is about 75%.

Propanoic acid,3-nitro-, ethyl ester can be prepared by ethanol and 3-nitro-propionic acid at the temperature of 90 °C

Uses of Propanoic acid,3-nitro-, ethyl ester: it can be used to produce 5,5-difluoro-4-hydroxy-3-nitro-pentanoic acid ethyl ester at the ambient temperature. It will need reagent potassium carbonate and solvent tetrahydrofuran. The yield is about 82%.

Propanoic acid,3-nitro-, ethyl ester can be used to produce 5,5-difluoro-4-hydroxy-3-nitro-pentanoic acid ethyl ester at the ambient temperature

You can still convert the following datas into molecular structure:
(1)SMILES: [O-][N+](=O)CCC(=O)OCC
(2)Std. InChI: InChI=1S/C5H9NO4/c1-2-10-5(7)3-4-6(8)9/h2-4H2,1H3
(3)Std. InChIKey: IIJLLHGPEZBIIT-UHFFFAOYSA-N