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Cas Database |
| Name |
3,6-Dihydroxyphthalonitrile |
EINECS | 225-241-0 |
| CAS No. | 4733-50-0 | Density | 1.53 g/cm3 |
| PSA | 88.04000 | LogP | 0.84116 |
| Solubility | Soluble in hot water | Melting Point |
245 °C |
| Formula | C8H4N2O2 | Boiling Point | 443.5 °C at 760 mmHg |
| Molecular Weight | 160.132 | Flash Point | 222 °C |
| Transport Information | N/A | Appearance | khaki-colored to brown crystalline powder |
| Safety | 26-37/39-36/37/39 | Risk Codes | 36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
Phthalonitrile,3,6-dihydroxy- (6CI,7CI,8CI);2,3-Dicyano-1,4-dihydroxybenzene;2,3-Dicyano-p-hydroquinone;2,3-Dicyanobenzene-1,4-diol;2,3-Dicyanohydroquinone;2,3-Dicyanoquinol;3,6-Dihydroxy-1,2-benzenedicarbonitrile;3,6-Dihydroxyphthalodinitrile;NSC 43554; |
Article Data | 21 |
3,6-Dihydroxyphthalonitrile Chemical Properties
IUPAC Name: 4-Fluorobenzene-1,2-dicarbonitrile
Synonyms of 3,6-Dihydroxyphthalonitrile (CAS NO.4733-50-0): 2,3-Dicyano-p-hydroquinone ; 2,3-Dicyanobenzene-1,4-diol ; 1,2-Benzenedicarbonitrile,3,6-dihydroxy- (9CI) ; Phthalonitrile, 3,6-dihydroxy- (8CI)
CAS NO: 4733-50-0
Molecular Formula: C8H4N2O2
Molecular Weight: 160.13
Molecular Structure: 
EINECS: 225-241-0
H bond acceptors: 4
H bond donors: 2
Freely Rotating Bonds: 2
Polar Surface Area: 66.04 ?2
Index of Refraction: 1.668
Molar Refractivity: 38.94 cm3
Molar Volume: 104.4 cm3
Surface Tension: 100.9 dyne/cm
Density: 1.53 g/cm3
Flash Point: 222 °C
Enthalpy of Vaporization: 72.81 kJ/mol
Boiling Point: 443.5 °C at 760 mmHg
Vapour Pressure: 1.77E-08 mmHg at 25°C
Melting point: 245 ºC
Water solubility: Soluble in hot water
Appearance: khaki-colored to brown crystalline powder
SMILES: N#Cc1c(C#N)c(O)ccc1O
InChI: InChI=1/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
InChIKey: MPAIWVOBMLSHQA-UHFFFAOYAC
Std. InChI: InChI=1S/C8H4N2O2/c9-3-5-6(4-10)8(12)2-1-7(5)11/h1-2,11-12H
Std. InChIKey: MPAIWVOBMLSHQA-UHFFFAOYSA-N
Product Categories of 3,6-Dihydroxyphthalonitrile (CAS NO.4733-50-0): Anthraquinones, Hydroquinones and Quinones;API intermediates;Functional Materials;Phthalonitriles & Naphthalonitriles;Phthalonitriles (Building Blocks for Phthalocyanines)
3,6-Dihydroxyphthalonitrile Safety Profile
Hazard Codes: 
Xi,Xn
Risk Statements: 36/37/38-20/21/22
R36/37/38: Irritating to eyes, respiratory system and skin.
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
3,6-Dihydroxyphthalonitrile Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam.
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store 3,6-Dihydroxyphthalonitrile (CAS NO.4733-50-0) in a cool, dry place. Store in a tightly closed container.
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