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2213-79-8

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Basic Information
CAS No.: 2213-79-8
Name: METHYL 2-CHLORO-3,5-DINITROBENZOATE
Article Data: 10
Molecular Structure:
Molecular Structure of 2213-79-8 (METHYL 2-CHLORO-3,5-DINITROBENZOATE)
Formula: C8H5ClN2O6
Molecular Weight: 260.59
Synonyms: NSC 66543;
Density: 1.599 g/cm3
Melting Point: 90 °C
Boiling Point: 384.9 °C at 760 mmHg
Flash Point: 186.6 °C
PSA: 117.94000
LogP: 2.98940
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Specification

The Benzoic acid,2-chloro-3,5-dinitro-, methyl ester is the organic compound with the formula C8H5ClN2O6. With the CAS registry number 2213-79-8, its systematic name is methyl 2-chloro-3,5-dinitrobenzoate.

Physical properties of Benzoic acid,2-chloro-3,5-dinitro-, methyl ester: (1)ACD/LogP: 1.51; (2)#H bond acceptors: 8; (3)#Freely Rotating Bonds: 4; (4)Index of Refraction: 1.603; (5)Molar Refractivity: 56.01 cm3; (6)Molar Volume: 162.9 cm3; (7)Surface Tension: 62.9 dyne/cm; (8)Density: 1.599 g/cm3; (9)Flash Point: 186.6 °C; (10)Enthalpy of Vaporization: 63.37 kJ/mol; (11)Boiling Point: 384.9 °C at 760 mmHg; (12)Vapour Pressure: 3.95E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(C(=O)OC)c1Cl)[N+]([O-])=O
(2)InChI: InChI=1/C8H5ClN2O6/c1-17-8(12)5-2-4(10(13)14)3-6(7(5)9)11(15)16/h2-3H,1H3
(3)InChIKey: RJQRHZYXGHSNKQ-UHFFFAOYAN