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| CAS No.: | 51762-67-5 |
|---|---|
| Name: | 3-Nitrophthalonitrile |
| Article Data: | 5 |
| Molecular Structure: | |
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|
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| Formula: | C8H3N3O2 |
| Molecular Weight: | 173.131 |
| Synonyms: | 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;3-Nitrophthalonitrile (IM OCS); |
| EINECS: | -0 |
| Density: | 1.41 g/cm3 |
| Melting Point: | 162-165 °C |
| Boiling Point: | 386.1 °C at 760 mmHg |
| Flash Point: | 187.3 °C |
| Solubility: | Soluble in methanol. Insoluble in water. |
| Appearance: | light yellow powder |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 36/37/38-20/21/22 |
| Safety: | 26-45-36/37/39 |
| PSA: | 93.40000 |
| LogP: | 1.86136 |
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Specification
1.Introduction of 3-Nitrophthalonitrile
The 3-Nitrophthalonitrile, with the 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). And 3-Nitrophthalonitrile should be stored in a cool, dry place, in a tightly closed container.
2.Properties of 3-Nitrophthalonitrile
(1) H bond acceptors: 5 (2) H bond donors: 0 (3) Freely Rotating Bonds: 1 Polar Surface Area: 93.4 Å2
(4) Index of Refraction: 1.602 (5) Molar Refractivity: 41.92 cm3 (6) Molar Volume: 122.1 cm3
(7) Surface Tension: 73.6 dyne/cm (8) Density: 1.41 g/cm3 (9) Flash Point: 187.3 °C
(10) Enthalpy of Vaporization: 63.5 kJ/mol (11) Boiling Point: 386.1 °C at 760 mmHg (12) Vapour Pressure: 3.63E-06 mmHg at 25°C
(13) Melting Point: 162-165 °C(lit.)
3.Structure descriptors of 3-Nitrophthalonitrile
IUPAC Name: 3-nitrobenzene-1,2-dicarbonitrile
InChI: InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
InChIKey: UZJZIZFCQFZDHP-UHFFFAOYSA-N
Canonical SMILES : C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C#N
4.Safety information of 3-Nitrophthalonitrile
Hazard Codes: 
Xn
Risk Statements: 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: 26-45-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection.
WGK Germany: 3
RTECS: CZ1953200
5.Toxity information of 3-Nitrophthalonitrile
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| rat | LD50 | oral | 1414mg/kg (1414mg/kg) | BEHAVIORAL: MUSCLE WEAKNESS GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION | National Technical Information Service. Vol. OTS0556384, |
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