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| CAS No.: | 31643-49-9 |
|---|---|
| Name: | 5-Nitrobenzene-1,2-dicarbonitrile |
| Molecular Structure: | |
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| Formula: | C8H3N3O2 |
| Molecular Weight: | 173.131 |
| Synonyms: | Phthalonitrile,4-nitro- (6CI,8CI);1,2-Dicyano-4-nitrobenzene;3,4-Dicyanonitrobenzene;4-Nitro-1,2-benzenedicarbonitrile;4-Nitro-1,2-dicyanobenzene;4-Nitro-1,2-phthalonitrile;4-Nitro-o-benzenedinitrile; |
| EINECS: | 250-748-9 |
| Density: | 1.41 g/cm3 |
| Melting Point: | 142-144 °C(lit.) |
| Boiling Point: | 389.9 °C at 760 mmHg |
| Flash Point: | 189.6 °C |
| Solubility: | Sparingly soluble in water.(0.26 g/L) (25°C), |
| Appearance: | light yellow, light greenish or light grey |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-36 |
| PSA: | 93.40000 |
| LogP: | 1.86136 |
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1.Introduction of 4-Nitrophthalonitrile
The 4-Nitrophthalonitrile,with the register CAS NO 31643-49-9, is a kind of Off-white to pale yellow powder .As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. And 4-Nitrophthalonitrile should be sealed storage in a cool, dry place. 4-Nitrophthalonitrile mainly used as intermediates of dyes and pharmaceutical.
2.properties of 4-Nitrophthalonitrile
EINECS: 250-748-9 (2)H bond acceptors: 5 (3)H bond donors: 0(4)Freely Rotating Bonds: 1 (5)Polar Surface Area: 93.4 Å2 (6)Index of Refraction: 1.602(7)Molar Refractivity: 41.92 cm3 (8)Molar Volume: 122.1 cm3 (9)Surface Tension: 73.6 dyne/cm(10)Density: 1.41 g/cm3 (11)Flash Point: 189.6 °C (12)Enthalpy of Vaporization: 63.93 kJ/mol(13)Boiling Point: 389.9 °C at 760 mmHg (14)Vapour Pressure: 2.76E-06 mmHg at 25°C
3.Structure descriptors of 4-Nitrophthalonitrile
SMILES: N#Cc1cc(ccc1C#N)[N+]([O-])=OInChI: InChI=1/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3HInChIKey: NTZMSBAAHBICLE-UHFFFAOYAUStd. InChI: InChI=1S/C8H3N3O2/c9-4-6-1-2-8(11(12)13)3-7(6)5-10/h1-3HStd. InChIKey: NTZMSBAAHBICLE-UHFFF
4.Safety informaiton of 4-Nitrophthalonitrile
Hazard Codes: .png){kind=small}
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RiskStatements: 36/37/38-20/21/22
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38: Irritating to eyes, respiratory system and skin.
Safety Statements: 26-36
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
WGK Germany: 3
RTECS: TI8576000
5.Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | 500mg/kg (500mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(9), Pg. 92, 1987. |
| rat | LD50 | oral | 850mg/kg (850mg/kg) | SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 52(9), Pg. 92, 1987. |
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