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Ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate

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Name

Ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate

EINECS N/A
CAS No. 54368-61-5 Density 1.602 g/cm3
PSA 97.90000 LogP 2.39150
Solubility N/A Melting Point 36-38 °C
Formula C7H5Cl2N3O4 Boiling Point 391.4 °C at 760 mmHg
Molecular Weight 266.04 Flash Point 190.5 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 54368-61-5 (ETHYL 2,6-DICHLORO-5-NITROPYRIMIDINE-4-CARBOXYLATE) Hazard Symbols IrritantXi
Synonyms

Ethyl2,6-dichloro-5-nitropyridine-4-carboxylate;Ethyl2,6-dichloro-5-nitropyrimidine-4-carboxylate;2,6-Dichloro-5-nitropyrimidine-4-carboxylic acid ethyl ester;

 

Ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate Specification

The 4-Pyrimidinecarboxylicacid, 2,6-dichloro-5-nitro-, ethyl ester, with the CAS registry number 54368-61-5, is also known as 2,6-Dichloro-5-nitropyrimidine-4-carboxylic acid ethyl ester. It belongs to the product category of Pyrimidine series. This chemical's molecular formula is C7H5Cl2N3O4 and molecular weight is 266.04. What's more, its systematic name is Ethyl 2,6-dichloro-5-nitropyrimidine-4-carboxylate. 

Physical properties of 4-Pyrimidinecarboxylicacid, 2,6-dichloro-5-nitro-, ethyl ester are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.98; (4)ACD/LogD (pH 7.4): 0.98; (5)ACD/BCF (pH 5.5): 3.25; (6)ACD/BCF (pH 7.4): 3.25; (7)ACD/KOC (pH 5.5): 80.91; (8)ACD/KOC (pH 7.4): 80.91; (9)#H bond acceptors: 7; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 97.9 Å2; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 55.17 cm3; (15)Molar Volume: 166 cm3; (16)Polarizability: 21.87×10-24 cm3; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.602 g/cm3; (19)Flash Point: 190.5 °C; (20)Enthalpy of Vaporization: 64.1 kJ/mol; (21)Boiling Point: 391.4 °C at 760 mmHg; (22)Vapour Pressure: 2.47E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)c1nc(Cl)nc(Cl)c1[N+]([O-])=O
(2)InChI: InChI=1S/C7H5Cl2N3O4/c1-2-16-6(13)3-4(12(14)15)5(8)11-7(9)10-3/h2H2,1H3
(3)InChIKey: CXMOEGSGXAUCNZ-UHFFFAOYSA-N

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