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| CAS No.: | 619-24-9 | |||
|---|---|---|---|---|
| Name: | 3-Nitrobenzonitrile | |||
| Article Data: | 277 | |||
| Molecular Structure: | ||||
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| Formula: | C7H4 N2 O2 | |||
| Molecular Weight: | 148.121 | |||
| Synonyms: | Benzonitrile,m-nitro- (7CI,8CI);1-Cyano-3-nitrobenzene;3-Cyano-1-nitrobenzene;3-Cyanonitrobenzene;3-Nitrobenzonitrile;NSC 5382;m-Cyanonitrobenzene;m-Nitrobenzonitrile; | |||
| EINECS: | 210-587-7 | |||
| Density: | 1.31 g/cm3 | |||
| Melting Point: | 115-119 °C | |||
| Boiling Point: | 258.1 °C at 760 mmHg | |||
| Flash Point: | 109.9°C | |||
| Solubility: | Insoluble | Yellowish spicula | ||
| Hazard Symbols: |
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| Risk Codes: | R20/21/22 | |||
| Safety: | S36/37 | |||
| Transport Information: | UN 3439 6.1/PG 2 | |||
| PSA: | 69.61000 | |||
| LogP: | 1.98968 | |||
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| Conditions | Yield |
|---|---|
| With dmap; thionyl chloride In dichloromethane for 0.5h; Ambient temperature; | 100% |
| With 2-chloro-1,3-dimethylimidazolinium chloride; triethylamine In dichloromethane at 20℃; for 24h; Dehydration; | 99% |
| With chlorosulfonic acid In toluene at 90℃; for 0.5h; | 99% |
| Conditions | Yield |
|---|---|
| With ammonia; iodine In water; acetonitrile at 20℃; for 0.666667h; | 99% |
| With hydroxylamine hydrochloride In 1-methyl-pyrrolidin-2-one for 0.25h; Heating; | 98% |
| With 1-methyl-pyrrolidin-2-one; hydroxylamine hydrochloride at 100℃; for 0.5h; Condensation; microwave irradiation; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-Nitrobenzyl alcohol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tert-butylhypochlorite In dichloromethane at 20℃; for 1h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere; | 99% |
| With ammonium hydroxide; iodine at 60℃; for 3h; | 92% |
| With ammonium hydroxide; iodine at 60℃; for 3h; | 92% |
| Conditions | Yield |
|---|---|
| With N-iodo-succinimide; 1,10-Phenanthroline; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; 1,1,1,2,2,2-hexamethyldisilane; oxygen; copper diacetate; diisopropylamine at 20 - 150℃; Schlenk technique; | 99% |
- 32787-76-1
1,1-dimethyl-2-[(3-nitrophenyl)methylidene]hydrazine
- 619-24-9
3-nitrobenzonitrile
| Conditions | Yield |
|---|---|
| With 3,3-dimethyldioxirane In acetone at 0℃; for 0.05h; | 97% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; methanesulfonyl chloride at 100℃; for 0.0666667h; | 97% |
| Stage #1: E-3-nitrobenzaldoxime With 2-chloro-1-methyl-pyridinium iodide In dichloromethane at 20℃; for 0.166667h; Stage #2: With triethylamine In dichloromethane at 20℃; for 1h; | 91% |
| With palladium diacetate; triphenylphosphine In acetonitrile for 3h; Reflux; | 81% |
| Conditions | Yield |
|---|---|
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 3h; Schlenk technique; | 97% |
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 3h; Schlenk technique; | 97% |
| With mesoporous silica SBA-15 supported Cu2O nanoparticles In N,N-dimethyl-formamide at 120℃; for 8h; Green chemistry; | 94% |
| With CuO-supported Pd(0) nanoparticles In N,N-dimethyl-formamide at 120℃; for 13h; | 60% |
| With 3% Pd/CeO2; sodium hydroxide In ethanol; N,N-dimethyl-formamide at 55℃; for 10h; Irradiation; | 40% |
| Conditions | Yield |
|---|---|
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 4h; Green chemistry; | 97% |
| Conditions | Yield |
|---|---|
| With thionyl chloride; N,N-dimethyl-formamide at 55 - 60℃; for 2h; | 96% |
| With hydroxyammonium sulfate; zinc for 0.45h; Microwave irradiation; | 87% |
| With aluminum oxide; aminosulfonic acid; urea for 0.1h; Irradiation; | 81% |
| With ammonium hydroxide; thionyl chloride 2.) dioxane, 3.) reflux; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 3h; Schlenk technique; | 96% |
| With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 3h; Schlenk technique; | 96% |
| With 3% Pd/ZrO2; sodium acetate In N,N-dimethyl-formamide; isopropyl alcohol at 55℃; for 12h; Irradiation; | 60% |
| With 1-methyl-pyrrolidin-2-one; 1,1'-bis-(diphenylphosphino)ferrocene; palladium diacetate; sodium carbonate at 120℃; for 12h; Schlenk technique; Inert atmosphere; |
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Consensus Reports
Specification
The M-nitrobenzonitrile , with the register number 619-24-9, has other names as m-nitrobenzonitrile;1-cyano-3-nitrobenzene;3-cyano-1-nitrobenzene;3-nitrobenzoesαurenitril;3-nitro-benzonitril;benzonitrile, m-nitro-;benzonitrile,3-nitro-;benzonitrile,m-nitro-;m-cyanonitrobenzene;m-nitro-benzonitril;akos b004093;3-cyanonitrobenzene;3-nitrobenzonitrile;3-nitrbenzonitrile;m-nitrobenzonitrile 3-nitrobenzonitrile;3-nitrobenzonitrile99%;3-nitrobenzonitrile,98% .
The physical properties of this kind of chemical are as following: (1)#H bond acceptors: 4 ; (2)#Freely Rotating Bonds: 1 ; (3)Polar Surface Area: 69.61 ; (4)Index of Refraction: 1.579 ; (5)Molar Refractivity: 37.35 cm3 ; (6)Molar Volume: 112.2 cm3 ; (7)Polarizability: 14.8 ×10-24 cm3 ; (8)Surface Tension: 58.2 dyne/cm ; (9)Density: 1.31 g/cm3 ; (10)Flash Point: 109.9 °C ; (11)Enthalpy of Vaporization: 49.57 kJ/mol ; (12)Boiling Point: 258.1 °C at 760 mmHg ; (13)Vapour Pressure: 0.014 mmHg at 25°C.
Being a kind of harmful chemical, it may cause damage to health and if by inhalation or in contact with skin or if swallowed, it will have greater damage to our health. So while using this chemical, we need to be very careful. Wear suitable protective clothing and gloves. If in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. Besides, do not breathe dust and avoid contact with skin and eyes. If you need more safety information, you could also refer to the WGK Germany: 3.
M-nitrobenzonitrile(619-24-9) is mainly used as a medicine intermediate and pesticide intermediate. And its upstream material are including nitric acid and cyanobenzene while the downstream materials are the 3-Nitrobenzylamine hydrochloride .
In addition, you could refer to the following data information to get the molecular structure:
SMILES:N#Cc1cccc([N+]([O-])=O)c1
InChI:InChI=1/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
InChIKey:RUSAWEHOGCWOPG-UHFFFAOYAS
Below are the toxicity information of this kind of chemcial:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| guinea pig | LD50 | skin | > 1gm/kg (1000mg/kg) | SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE" SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0571892, |
| mouse | LDLo | intraperitoneal | 250mg/kg (250mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 216, 1954. | |
| rat | LDLo | oral | 50mg/kg (50mg/kg) | BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: CYANOSIS SKIN AND APPENDAGES (SKIN): HAIR: OTHER | National Technical Information Service. Vol. OTS0571892, |