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| CAS No.: | 873-74-5 |
|---|---|
| Name: | 4-Aminobenzonitrile |
| Article Data: | 402 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6N2 |
| Molecular Weight: | 118.138 |
| Synonyms: | Aniline, p-cyano-;benzonitrile, 4-amino-;1-Amino-4-cyanobenzene;Benzonitrile, p-amino- (8CI);4-14-00-01158 (Beilstein Handbook Reference);p-Cyanoaniline;Benzonitrile, p-amino-;4-Cyanoaniline; |
| EINECS: | 212-850-1 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 83-85 °C(lit.) |
| Boiling Point: | 286.5 °C at 760 mmHg |
| Flash Point: | 127.1 °C |
| Solubility: | Soluble in ethyl acetate, dichloromethane and chloroform. Insoluble in water. |
| Appearance: | off-white or beige to orange-yellow crystalline |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-36-36/37/38-20/21/22 |
| Safety: | 26-36 |
| Transport Information: | UN 2811 6.1/PG 3 |
| PSA: | 49.81000 |
| LogP: | 1.72168 |
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4-(tert-butyldimethylsilylamino)benzonitrile
- 873-74-5
4-Aminobenzonitrile
| Conditions | Yield |
|---|---|
| With silica gel In ethanol; water at 20℃; for 2h; | 100% |
- 873-74-5
4-Aminobenzonitrile
| Conditions | Yield |
|---|---|
| With potassium phosphate; tris(2,2-bipyridine)ruthenium(II) hexafluorophosphate; ascorbic acid In water; acetonitrile at 20℃; for 2h; Sealed tube; Irradiation; Inert atmosphere; | 100% |
| Conditions | Yield |
|---|---|
| With trimethylamine-borane; palladium hydroxide - carbon In methanol for 1.5h; Heating; | 99% |
| With 1-butyl-3-methylimidazolium Tetrafluoroborate; tin(ll) chloride at 20℃; for 0.25h; sonification; | 99% |
| With 1,1,3,3-Tetramethyldisiloxane In ethanol at 20℃; for 1h; Inert atmosphere; Sonication; chemoselective reaction; | 99% |
- 18523-41-6
4-azidobenzonitrile
- 873-74-5
4-Aminobenzonitrile
| Conditions | Yield |
|---|---|
| With D-glucose; potassium hydroxide In water at 85℃; for 0.166667h; Reagent/catalyst; Temperature; Solvent; Green chemistry; chemoselective reaction; | 99% |
| With triethylsilane; indium(III) chloride In acetonitrile at 0℃; for 0.25h; | 97% |
| With methyltriphenylphosphonium tetrahydroborate In dichloromethane for 0.333333h; Reduction; Heating; | 96% |
| Conditions | Yield |
|---|---|
| Stage #1: 4-bromobenzenecarbonitrile With 2,2,2-trifluoroacetamide; potassium carbonate; N,N`-dimethylethylenediamine; copper(l) iodide In 1,4-dioxane at 75℃; Stage #2: With methanol In 1,4-dioxane at 75℃; Further stages.; | 99% |
| Stage #1: 4-bromobenzenecarbonitrile With bis(bis(trimethylsilyl)amido)zinc(II); tri-tert-butyl phosphine; lithium chloride; bis(dibenzylideneacetone)-palladium(0) In tetrahydrofuran at 50℃; for 0.75h; Stage #2: With hydrogenchloride In tetrahydrofuran; diethyl ether | 97% |
| With ammonium hydroxide; copper(l) iodide; N,N-dimethylethylenediamine In dimethyl sulfoxide at 130℃; for 12h; Sealed tube; Inert atmosphere; | 97% |
| Conditions | Yield |
|---|---|
| With copper acetylacetonate; ammonium hydroxide; 2,2,6,6-tetramethylheptane-3,5-dione; caesium carbonate In water; N,N-dimethyl-formamide at 90℃; for 24h; Inert atmosphere; | 99% |
| With copper(l) iodide; ascorbic acid In ammonia at 25℃; for 18h; liquid NH3; | 98% |
| With copper(ll) sulfate pentahydrate; ammonium hydroxide In PEG1000-DIL; methyl cyclohexane at 60℃; for 4h; | 97% |
| Conditions | Yield |
|---|---|
| With tri-tert-butyl phosphine; [Pd2(dba)5]; zinc In tetrahydrofuran; acetonitrile at 70℃; for 2h; | 99% |
- 873-74-5
4-Aminobenzonitrile
| Conditions | Yield |
|---|---|
| With indium; ammonium chloride In ethanol for 3h; Heating; | 98% |
| Conditions | Yield |
|---|---|
| With copper(l) iodide; sodium carbonate In N,N-dimethyl acetamide for 2h; Reflux; | 98% |
| With triethylamine In water; N,N-dimethyl-formamide Catalytic behavior; Sealed tube; Inert atmosphere; | 80% |
| With palladium diacetate; sodium carbonate; isopropyl alcohol In 1-methyl-pyrrolidin-2-one; water at 140℃; for 0.7h; open-air conditions; | 72% |
- 64-17-5
ethanol
- 51029-20-0
1-(4-cyanophenyl)-3-methyltriazene
A
- 540-67-0
ethyl methyl ether
B
- 873-74-5
4-Aminobenzonitrile
| Conditions | Yield |
|---|---|
| copper(II) ion at 20℃; Kinetics; Mechanism; effect of added water on the velocity constant, other temperatures up to 40 deg C, other catalysts Fe(2+), Zn(2+); | A n/a B 97% C n/a |
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Chemistry
Molecular Structure of 4-Cyanoaniline (CAS NO.873-74-5):
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Molecular Formula: C7H6N2
Molecular Weight: 118.1359
IUPAC Name: 4-Aminobenzonitrile
Synonyms of 4-Cyanoaniline (CAS NO.873-74-5): 1-Amino-4-cyanobenzene ; 4-14-00-01158 (Beilstein Handbook Reference) ; 4-Aminobenzonitrile ; AI3-24185 ; Aniline, p-cyano- ; BRN 0774507 ; Benzonitrile, 4-amino- ; EINECS 212-850-1 ; NSC 7625 ; p-Aminobenzonitrile ; p-Cyanoaniline ; Benzonitrile, p-amino- (8CI)
CAS NO: 873-74-5
Classification Code: Drug / Therapeutic Agent ; Mutation data ; Skin / Eye Irritant
Melting point: 83-85 °C
Index of Refraction: 1.59
Molar Refractivity: 34.93 cm3
Molar Volume: 103.4 cm3
Surface Tension: 54.3 dyne/cm
Density: 1.14 g/cm3
Flash Point: 127.1 °C
Enthalpy of Vaporization: 52.56 kJ/mol
Boiling Point: 286.5 °C at 760 mmHg
Vapour Pressure: 0.00263 mmHg at 25°C
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| bird - wild | LD50 | oral | 23700ug/kg (23.7mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
| mouse | LD50 | intraperitoneal | 155mg/kg (155mg/kg) | Journal of Medicinal Chemistry. Vol. 17, Pg. 900, 1974. | |
| mouse | LD50 | oral | 168mg/kg (168mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: CYANOSIS | National Technical Information Service. Vol. OTS0555306, |
| quail | LD50 | oral | 23700ug/kg (23.7mg/kg) | Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983. | |
| rat | LD50 | oral | 283mg/kg (283mg/kg) | BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) LUNGS, THORAX, OR RESPIRATION: CYANOSIS | National Technical Information Service. Vol. OTS0555306, |
Consensus Reports
EPA Genetic Toxicology Program. 4-Cyanoaniline (CAS NO.873-74-5) is reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.
Safety Profile
Hazard Codes of 4-Cyanoaniline (CAS NO.873-74-5): 
Xn,Xi
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
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36: Wear suitable protective clothing.
RIDADR: UN 2811 6.1/PG 3
WGK Germany: 3
RTECS: BX2320000
Hazard Note: Harmful
TSCA: T
HazardClass: 6.1
PackingGroup: III
HS Code: 29269095
Specification
First Aid Measures of 4-Cyanoaniline (CAS NO.873-74-5)
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid. If irritation develops, get medical aid.
Skin: Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Get medical aid if irritation develops or persists.
Ingestion: Get medical aid. Wash mouth out with water.
Inhalation: Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician: Treat symptomatically and supportively.