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| CAS No.: | 619-72-7 |
|---|---|
| Name: | 4-Nitrobenzonitrile |
| Article Data: | 653 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4N2O2 |
| Molecular Weight: | 148.121 |
| Synonyms: | Benzonitrile,p-nitro- (7CI,8CI);1-Cyano-4-nitrobenzene;4-Cyano-1-nitrobenzene;4-Cyanonitrobenzene;4-Nitrobenzenenitrile;Benzonitrile,4-nitro-;NSC 5383;p-Cyanonitrobenzene;p-Nitrobenzonitrile; |
| EINECS: | 210-610-0 |
| Density: | 1.31 g/cm3 |
| Melting Point: | 144-147 °C(lit.) |
| Boiling Point: | 307.7 °C at 760 mmHg |
| Flash Point: | 139.9 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
|
| Risk Codes: | 23/24/25-36/37/38 |
| Safety: | 36/37/39-45-28A-36/37-22-26 |
| Transport Information: | UN 2811 6.1/PG 2 |
| PSA: | 69.61000 |
| LogP: | 1.98968 |
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- 619-72-7
4-nitrobenzonitrile
| Conditions | Yield |
|---|---|
| With triethylamine In acetonitrile at 25℃; Rate constant; variation of base/solvent system; | 100% |
| With diisopropylamine In acetonitrile at 25℃; Kinetics; |
- 78303-22-7
chloro(tert-butyl)diethylamino(methylene)phosphorane
- 619-80-7
4-nitrobenzamide
C
- 619-72-7
4-nitrobenzonitrile
| Conditions | Yield |
|---|---|
| In diethyl ether -10 dec C, then +20 deg C.; | A 100% B n/a C 75% |
| Conditions | Yield |
|---|---|
| With dmap; thionyl chloride In dichloromethane for 0.5h; Ambient temperature; | 100% |
| With chlorosulfonic acid In toluene at 90℃; for 0.5h; | 99% |
| With pyridine; titanium tetrachloride at 40℃; Sealed tube; | 99% |
| Conditions | Yield |
|---|---|
| With sodium azide; trifluorormethanesulfonic acid In acetonitrile at 20℃; for 0.0333333h; Schmidt reaction; | 99% |
| With trifluorormethanesulfonic acid; O-benzenesulfonyl-acetohydroxamic acid ethyl ester In dichloromethane at 23℃; for 24h; Inert atmosphere; | 99% |
| With ammonia; iodine In tetrahydrofuran; water at 20℃; for 0.666667h; | 99% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-nitrobenzyl chloride With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; iodine In dichloromethane at 20℃; for 2h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere; | 99% |
| Stage #1: 4-nitrobenzyl chloride With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; iodine In dichloromethane at 20℃; for 2h; Stage #2: With ammonium hydroxide In dichloromethane at 20℃; for 2h; Reagent/catalyst; | 99% |
| With ammonium hydroxide; oxygen In tert-Amyl alcohol under 3750.38 Torr; for 16h; Green chemistry; | 99% |
| Conditions | Yield |
|---|---|
| palladium diacetate; PS-triphenylphosphine In N,N-dimethyl-formamide at 140℃; for 0.5h; Irradiation; microwave; | 99% |
| Conditions | Yield |
|---|---|
| With tri-tert-butyl phosphine; [Pd2(dba)5]; zinc In tetrahydrofuran; acetonitrile at 70℃; for 2h; | 99% |
| Conditions | Yield |
|---|---|
| With N,N,N,N,-tetramethylethylenediamine; palladium diacetate; sodium carbonate; 1,2-bis-(diphenylphosphino)ethane; potassium iodide In N,N-dimethyl-formamide at 130℃; for 22h; Inert atmosphere; | 99% |
| Stage #1: p-nitrobenzene iodide With copper(l) iodide; oxygen; triphenylphosphine In 1-methyl-pyrrolidin-2-one Schlenk technique; Sealed tube; Stage #2: ethyl 2-cyanoacetate With tert.-butylhydroperoxide; acetic acid In 1-methyl-pyrrolidin-2-one at 130℃; for 18h; Schlenk technique; Sealed tube; | 81% |
| With copper(I) oxide; oxygen; triphenylphosphine In 1-methyl-pyrrolidin-2-one at 130℃; Schlenk technique; | 75% |
| With dipotassium peroxodisulfate; copper(l) iodide; 1,10-Phenanthroline; oxygen In 1-methyl-pyrrolidin-2-one at 130℃; for 12h; Schlenk technique; Sealed tube; | 58% |
| Conditions | Yield |
|---|---|
| With Palladium Nanoparticles with two shape-persistent covalent cages CC1' In N,N-dimethyl-formamide at 140℃; for 15h; Reagent/catalyst; Inert atmosphere; | 99% |
| With sodium carbonate In N,N-dimethyl-formamide at 110℃; for 20h; Catalytic behavior; Sealed tube; | 99 %Chromat. |
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; dimethyl sulfoxide; triethylamine In dichloromethane at -78 - 20℃; | 98% |
| With uranyl nirate hexahydrate; N-methyl-N-trimethylsilyl-2,2,2-trifluoroacetamide In 1,2-dimethoxyethane at 100℃; for 24h; | 97% |
| With phosphorus pentaoxide In 1,2-dimethoxyethane for 0.416667h; Heating; | 93% |
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Chemistry
Molecule structure of 4-Nitrobenzonitrile (CAS NO.619-72-7):
Molecular Formula: C7H4N2O2
Formula Weight: 148.12 g/mol
Density: 1.31 g/cm3
Melting Point: 144-147 °C(lit.)
Flash Point: 139.9 °C
Boiling Point: 307.7 °C at 760 mmHg
Vapour Pressure: 0.000714 mmHg at 25 °C
Index of Refraction: 1.579
Molar Refractivity: 37.35 cm3
Molar Volume: 112.2 cm3
XLogP3: 1.2
H-Bond Acceptor: 3
Exact Mass: 148.027277
MonoIsotopic Mass: 148.027277
Topological Polar Surface Area: 66.9
Heavy Atom Count: 11
Canonical SMILES: C1=CC(=CC=C1C#N)[N+](=O)[O-]
InChI: InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H
InChIKey: NKJIFDNZPGLLSH-UHFFFAOYSA-N
EINECS: 210-610-0
Product Categories: blocks;Carboxes;NitroCompounds;Aromatic Nitriles;Nitrile;C6 to C7;Cyanides/Nitriles;Nitrogen Compounds
Uses
4-Nitrobenzonitrile (CAS NO.619-72-7) is used as pharmaceutical intermediate.
Production
Stirring paranitrobenzoic acid and para toluene sulfonate until combine, slowly heating up to 225-230 ° C and reaction. Then dumping reactant into water, filtering, washing and drying to form 4-Nitrobenzonitrile .
Toxicity Data With Reference
| 1. | dnr-bcs 50 µg/disc | MUREAV Mutation Research. 170 (1986),11. | ||
| 2. | orl-rat LD50:30 mg/kg | ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. 19 (1969),225. | ||
| 3. | orl-mus LD50:140 mg/kg | APFRAD Annales Pharmaceutiques Francaises. 41 (1983),391. | ||
| 4. | ipr-mus LD50:100 mg/kg | ZAARAM Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. 19 (1969),225. |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Hazard Codes: 
T
Risk Statements: 23/24/25-36/37/38
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36/37/39-45-28A-36/37-22-26
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S28:After contact with skin, wash immediately with plenty of soap-suds.
S36/37:Wear suitable protective clothing and gloves.
S22:Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: UN 2811 6.1/PG 2
WGK Germany: 3
RTECS: DI4903500
HazardClass: 6.1
PackingGroup: II
HS Code: 29269095
Poison by ingestion and intraperitoneal routes. Mutation data reported. When heated to decomposition it emits toxic vapors of NOx.
Standards and Recommendations
CONTENT: 99% min
MOISTURE: 0.3% max
Specification
4-Nitrobenzonitrile (CAS NO.619-72-7) is also named as 4-Cyanonitrobenzene ; AI3-00478 ; Benzonitrile, 4-nitro- ; CCRIS 2328 ; NSC 5383 ; p-Cyanonitrobenzene ; p-Nitrobenzonitrile ; Benzonitrile, p-nitro- . 4-Nitrobenzonitrile (CAS NO.619-72-7) is white to light yellow crystal powder. It is soluble in chloroform, acetic acid and hot ethanol, slightly soluble in water and ether. It can sublimate with water vapor.