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1. Introduction of 3-Nitrophthalonitrile
The 3-Nitrophthalonitrile, with its CAS NO 51762-67-5, is a kind of light yellow powder. It has synonyms of 3-nitrobenzene-1,2-dicarbonitrile;2,3-Dicyanonitrobenzene;3-Nitro-1,2-benzenedicarbonitrile;1,2-Benzenedicarbonitrile, 3-nitro-;3-Nitro-1,2-dicyanobenzene;1,2-Dicyano-3-nitrobenzene and 3-Nitrophthalonitrile (IM OCS).
2. Properties of 3-Nitrophthalonitrile
ACD/LogP: 0.234 ACD/LogD (pH 5.5): 0.23 ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 5.5): 1.00 ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 5.5): 31.95 ACD/KOC (pH 7.4): 31.95
#H bond acceptors: 5 #Freely Rotating Bonds: 1 Polar Surface Area: 93.4 2
Index of Refraction: 1.602 Molar Refractivity: 41.921 cm3
Molar Volume: 122.128 cm3 Polarizability: 16.619 10-24cm3
Surface Tension: 73.620002746582 dyne/cm Density: 1.418 g/cm3
Flash Point: 187.302 °C Enthalpy of Vaporization: 63.498 kJ/mol
Boiling Point: 386.091 °C at 760 mmHg
3. Structure descriptors of 3-Nitrophthalonitrile
SMILES:N#Cc1c(cccc1C#N)[N+]([O-])=O
Std. InChI:InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
Std. InChIKey:UZJZIZFCQFZDHP-UHFFFAOYSA-N
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