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CAS No.: | 54368-61-5 |
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Name: | ETHYL 2,6-DICHLORO-5-NITROPYRIMIDINE-4-CARBOXYLATE |
Molecular Structure: | |
Formula: | C7H5Cl2N3O4 |
Molecular Weight: | 266.04 |
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; |
Density: | 1.602 g/cm3 |
Melting Point: | 36-38 °C |
Boiling Point: | 391.4 °C at 760 mmHg |
Flash Point: | 190.5 °C |
Hazard Symbols: | Xi |
PSA: | 97.90000 |
LogP: | 2.39150 |
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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