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51762-72-2

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Basic Information
CAS No.: 51762-72-2
Name: 2-NITROISOPHTHALONITRILE
Article Data: 2
Molecular Structure:
Molecular Structure of 51762-72-2 (2-NITROISOPHTHALONITRILE)
Formula: C8H3N3O2
Molecular Weight: 173.131
Synonyms: 2-Nitroisophthalonitrile;2-Nitrobenzene-1,3-dicarbonitrile;2,6-Dicyanonitrobenzene;
Density: 1.41 g/cm3
Melting Point: 152 °C
Boiling Point: 365.4 °C at 760 mmHg
Flash Point: 174.8 °C
PSA: 93.40000
LogP: 1.86136
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Specification

The 1,3-Benzenedicarbonitrile, 2-nitro-, with the CAS registry number 51762-72-2, is also known as 2-Nitroisophthalonitrile. This chemical's molecular formula is C8H3N3O2 and molecular weight is 173.13. What's more, its systematic name is 2-Nitrobenzene-1,3-dicarbonitrile.

Physical properties of 1,3-Benzenedicarbonitrile, 2-nitro- are: (1)ACD/LogP: 0.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): 0.45; (5)ACD/BCF (pH 5.5): 1.31; (6)ACD/BCF (pH 7.4): 1.31; (7)ACD/KOC (pH 5.5): 42.11; (8)ACD/KOC (pH 7.4): 42.11; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 93.4 Å2; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 41.92 cm3; (15)Molar Volume: 122.1 cm3; (16)Polarizability: 16.61×10-24 cm3; (17)Surface Tension: 73.6 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 174.8 °C; (20)Enthalpy of Vaporization: 61.17 kJ/mol; (21)Boiling Point: 365.4 °C at 760 mmHg; (22)Vapour Pressure: 1.57E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cccc(C#N)c1N(=O)=O
(2)InChI: InChI=1S/C8H3N3O2/c9-4-6-2-1-3-7(5-10)8(6)11(12)13/h1-3H
(3)InChIKey: CODNNHCWSWXSFO-UHFFFAOYSA-N