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1,2-Benzenedicarbonitrile,4,5-dihydroxy- (300853-66-1)

Identification
Name:1,2-Benzenedicarbonitrile,4,5-dihydroxy-
Synonyms:4,5-Dihydroxy-1,2-benzenedicarbonitrile;4,5-Dihydroxyphthalonitrile;
CAS:300853-66-1
Molecular Formula: C8H4N2O2
Molecular Weight: 160.13
InChI: InChI=1/C8H4N2O2/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H
Molecular Structure: (C8H4N2O2) 4,5-Dihydroxy-1,2-benzenedicarbonitrile;4,5-Dihydroxyphthalonitrile;
Properties
Density:1.533 g/cm3
Refractive index:1.668
Specification:

The CAS register number of 4,5-Dihydroxy-1,2-benzenedicarbonitrile is 300853-66-1. It also can be called as 1,2-benzenedicarbonitrile, 4,5-dihydroxy- and the IUPAC name about this chemical is 4,5-dihydroxybenzene-1,2-dicarbonitrile. The molecular formula about this chemical is C8H4N2O2 and the molecular weight is 160.13.

Physical properties about 4,5-Dihydroxy-1,2-benzenedicarbonitrile are: (1)ACD/LogP: 2.12; (2)ACD/LogD (pH 5.5): 2.005; (3)ACD/LogD (pH 7.4): 0.713; (4)ACD/BCF (pH 5.5): 18.428; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 259.282; (7)ACD/KOC (pH 7.4): 13.22; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 88.04Å2; (12)Index of Refraction: 1.668; (13)Molar Refractivity: 38.945 cm3; (14)Molar Volume: 104.465 cm3; (15)Polarizability: 15.439x10-24cm3; (16)Surface Tension: 100.931 dyne/cm; (17)Enthalpy of Vaporization: 75.149 kJ/mol; (18)Boiling Point: 462.676 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(c(cc(c1O)O)C#N)C#N
(2)InChI: InChI=1/C8H4N2O2/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H
(3)InChIKey: YOFFYWYKQYCONO-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C8H4N2O2/c9-3-5-1-7(11)8(12)2-6(5)4-10/h1-2,11-12H
(5)Std. InChIKey: YOFFYWYKQYCONO-UHFFFAOYSA-N

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