CAS No.300853-66-1,4,5-Dihydroxy-1,2-benzenedicarbonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	300853-66-1
Name:	4,5-Dihydroxy-1,2-benzenedicarbonitrile
Article Data:	3

Formula:	C₈H₄N₂O₂
Molecular Weight:	160.132
Synonyms:	4,5-Dihydroxyphthalonitrile;
Density:	1.533 g/cm³
Boiling Point:	462.676 °C at 760 mmHg
Flash Point:	233.619 °C
PSA:	88.04000
LogP:	0.84116

Synthetic route

: 114414-26-5
2,2-dimethyl-benzo[1,3]dioxole-5,6-dicarbonitrile

: 300853-66-1
4,5-dihydroxyphthalonitrile

Conditions

Conditions	Yield
With hydrogenchloride In ethanol for 3h; Heating;	100%
With sulfuric acid	90%

: 206995-45-1
1,2-dibenzyloxy-4,5-dicyanobenzene

: 300853-66-1
4,5-dihydroxyphthalonitrile

Conditions

Conditions	Yield
With hydrogen; palladium on activated charcoal In ethyl acetate at 20℃; for 4h; Catalytic hydrogenation; debenzylation;	91%

: 114414-23-2
5,6-dibromo-2,2-dimethyl-benzo[1,3]dioxole

: 300853-66-1
4,5-dihydroxyphthalonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 36 percent / dimethylformamide / 3.5 h / Heating 2: 90 percent / H2SO4 View Scheme

: 2563-26-0
4,5-dibromobenzene-1,2-diol

: 300853-66-1
4,5-dihydroxyphthalonitrile

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: 78 percent / K2CO3 / ethanol / 8 h / Heating 2: 60 percent / dimethylformamide / 21 h / Heating 3: 91 percent / H2 / 10 percent Pd-C / ethyl acetate / 4 h / 20 °C View Scheme

: 206995-42-8
1,2-bis(benzyloxy)-4,5-dibromobenzene

: 300853-66-1
4,5-dihydroxyphthalonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 60 percent / dimethylformamide / 21 h / Heating 2: 91 percent / H2 / 10 percent Pd-C / ethyl acetate / 4 h / 20 °C View Scheme

: 75-44-5
phosgene

: 558-13-4
carbon tetrabromide

: 300853-66-1
4,5-dihydroxyphthalonitrile

: C11H4N2O

Conditions

Conditions	Yield
With acetic acid Heating;	88%

...Expand

: 2996-92-1
phenyl trimethylsiloxane

: 121-44-8
triethylamine

: 300853-66-1
4,5-dihydroxyphthalonitrile

: triethylammonium bis(4,5-dihydroxyphthalonitrilecatecholato)phenylsilicate

Conditions

Conditions	Yield
With potassium methanolate In tetrahydrofuran for 20h; Reflux;	59%

...Expand

: 5162-44-7
1-bromo-4-butene

: 300853-66-1
4,5-dihydroxyphthalonitrile

: 4,5-bis(but-3-enyloxy)phthalonitrile

Conditions

Conditions	Yield
With perhydrodibenzo-18-crown-6; potassium carbonate 1.) MEK, reflux, 72 h, 2.) MEK, reflux, 48 h; Yield given. Multistep reaction;

: dimethyl 4,5-bis(dibromomethyl)phthalate

: 300853-66-1
4,5-dihydroxyphthalonitrile

: 1300042-53-8
2,3-dicyano-6,11-dihydro-5,12-dioxa-dibenzo[a,e]cyclooctene-8,9-dicarboxylic acid dimethyl ester

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 1h; Inert atmosphere;

: 5368-70-7
3,4-bis(chloromethyl)-2,5-dimethylthiophene

: 300853-66-1
4,5-dihydroxyphthalonitrile

: 1300042-62-9
C16H12N2O2S

Conditions

Conditions	Yield
With caesium carbonate In N,N-dimethyl-formamide at 80℃;

Raw Materials

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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