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| CAS No.: | 2237-30-1 |
|---|---|
| Name: | 3-Aminobenzonitrile |
| Article Data: | 141 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6N2 |
| Molecular Weight: | 118.138 |
| Synonyms: | Benzonitrile,m-amino- (6CI,7CI,8CI);Benzonitrile, 3-amino-;3-Cyanoaniline;3-Cyanophenylamine;NSC 7626;m-Aminobenzonitrile;m-Cyanoaniline; |
| EINECS: | 218-800-5 |
| Density: | 1.14 g/cm3 |
| Melting Point: | 48-53 °C(lit.) |
| Boiling Point: | 290 °C at 760 mmHg |
| Flash Point: | 129.2 °C |
| Appearance: | brown crystalline solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 20/21/22-43-22-36/37/38 |
| Safety: | 36/37-36-26 |
| PSA: | 49.81000 |
| LogP: | 1.72168 |
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| Conditions | Yield |
|---|---|
| With iron(III)-acetylacetonate; hydrazine hydrate In methanol at 150℃; Microwave irradiation; Green chemistry; | 99% |
| With iron(III)-acetylacetonate; hydrazine hydrate In methanol at 150℃; for 0.0333333h; Microwave irradiation; chemoselective reaction; | 99% |
| With maghemite; methylhydrazine In ethanol at 60℃; for 0.2h; Sealed tube; Inert atmosphere; chemoselective reaction; | 99% |
| Conditions | Yield |
|---|---|
| With [(2-di-tert-butylphosphino-2′,4′,6′-triisopropyl-1, 1′-biphenyl)-2-(2′-amino-1,1′-biphenyl)] palladium(II) methanesulfonate In tetrahydrofuran; water at 20℃; for 18h; Inert atmosphere; | 98% |
- 2237-30-1
m-cyanoaniline
| Conditions | Yield |
|---|---|
| With hydrogen; palladium dihydroxide In ethanol; ethyl acetate at 20℃; for 2.16667h; Hydrogenolysis; | 97% |
| Conditions | Yield |
|---|---|
| With aluminum oxide; hydroxylamine hydrochloride; methanesulfonyl chloride at 100℃; for 0.333333h; | 97% |
| Multi-step reaction with 2 steps 1: NH2OH*HCl; ZnO / Heating 2: 90 percent / CH3COCl; ZnO / 0.33 h / Heating View Scheme |
- 69113-59-3
3-iodobenzonitrile
- 2237-30-1
m-cyanoaniline
| Conditions | Yield |
|---|---|
| With copper(l) iodide; ammonia; potassium carbonate; L-proline In water; dimethyl sulfoxide at 25℃; for 24h; Inert atmosphere; | 97% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-cyanobromobenzene 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.; | 95% |
| With ammonium hydroxide; copper(l) iodide; phosphate potassium salt In N,N-dimethyl-formamide at 20℃; for 48h; Inert atmosphere; | 50% |
| Stage #1: 3-cyanobromobenzene With polystyrene Rink amine resin; 2,2'-bis-(diphenylphosphino)-1,1'-binaphthyl; sodium t-butanolate; tris-(dibenzylideneacetone)dipalladium(0) In 1,4-dioxane; tert-butyl alcohol at 80℃; for 20h; Stage #2: In dichloromethane for 0.75h; Further stages.; | |
| With sodium azide; copper; L-proline In water; dimethyl sulfoxide at 150℃; under 37503.8 Torr; for 0.583333h; Flow reactor; chemoselective reaction; |
| Conditions | Yield |
|---|---|
| With 2-[2-(dicyclohexylphosphino)-phenyl]-1-methyl-1H-indole; palladium diacetate; sodium carbonate; triethylamine In water; acetonitrile at 70℃; for 18h; | 95% |
| With C42H58NO3PPdS(2-); potassium acetate; tert-butyl XPhos In 1,4-dioxane; water at 100℃; for 1h; Inert atmosphere; Sealed tube; | 91% |
| Conditions | Yield |
|---|---|
| With Aloe vera mediated silver nanoparticles In water at 50℃; for 0.5h; Green chemistry; | 95% |
- 31656-78-7
3-azidobenzonitrile
- 2237-30-1
m-cyanoaniline
| Conditions | Yield |
|---|---|
| With (1,4-diazabicyclo{2.2.2}-octane)zinc(II) tetrahydoborate In tetrahydrofuran for 2.4h; Heating; | 94% |
| With Zn(BH4)2(Ph3P)2 In tetrahydrofuran for 1h; Reduction; | 93% |
| With Ca(BH2S3)2 In tetrahydrofuran for 0.8h; Reduction; Heating; | 90% |
| With formic acid; 2,6-dimethyl-pyridine-3,5-dicarboxylic acid diethyl ester; N-ethyl-N,N-diisopropylamine In acetonitrile at 25℃; for 12h; Irradiation; | 91 %Chromat. |
| Conditions | Yield |
|---|---|
| With lead acetate In dichloromethane for 12h; Reflux; | 93% |
| With thionyl chloride In toluene at 90 - 100℃; Temperature; Solvent; | 91.3% |
| With 3 Angstroem melecular sieves at 180 - 500℃; under 0.005 Torr; for 0.5h; Pyrolysis; | 79% |
| Stage #1: 3-Aminobenzamide With C39H45N2 In acetonitrile at 20℃; Schlenk technique; Glovebox; Inert atmosphere; Stage #2: With phenylsilane In acetonitrile at 20℃; for 12h; Schlenk technique; Inert atmosphere; Sealed tube; | 40% |
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Chemistry
Molecule structure of 3-Aminobenzonitrile (CAS NO.2237-30-1):
IUPAC Name: 3-Aminobenzonitrile
Molecular Weight: 118.13594 g/mol
Molecular Formula: C7H6N2
Density: 1.14 g/cm3
Melting Point: 48-53 °C(lit.)
Boiling Point: 288-290 °C
Flash Point: 112 °C
Index of Refraction: 1.59
Molar Refractivity: 34.93 cm3
Molar Volume: 103.4 cm3
Surface Tension: 54.3 dyne/cm
Enthalpy of Vaporization: 52.93 kJ/mol
Vapour Pressure: 0.00213 mmHg at 25 °C
XLogP3: 1.1
H-Bond Donor: 1
H-Bond Acceptor: 2
Exact Mass: 118.053098
MonoIsotopic Mass: 118.053098
Topological Polar Surface Area: 49.8
Heavy Atom Count: 9
Canonical SMILES: C1=CC(=CC(=C1)N)C#N
InChI: InChI=1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2
InChIKey: NJXPYZHXZZCTNI-UHFFFAOYSA-N
EINECS: 218-800-5
Product Categories: FINE Chemical & INTERMEDIATES;Amines and Anilines;Boron, Nitrile, Thio,& TM-Cpds;Aromatic Nitriles
Uses
3-Aminobenzonitrile (CAS NO.2237-30-1) is used as a pharmaceutical intermediate.
Toxicity Data With Reference
| 1. | mma-sat 100 mg/L | ENMUDM Environmental Mutagenesis. 5 (1983),803. | ||
| 2. | orl-qal LD50:562 mg/kg | AECTCV Archives of Environmental Contamination and Toxicology. 12 (1983),355. | ||
| 3. | orl-bwd LD50:562 mg/kg | AECTCV Archives of Environmental Contamination and Toxicology. 12 (1983),355. |
Consensus Reports
Cyanide and its compounds are on the Community Right-To-Know List.
Safety Profile
Hazard Codes: 
Xn, 
Xi
Risk Statements: 20/21/22-43-22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R22:Harmful if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 36/37-36-26
S36/37:Wear suitable protective clothing and gloves.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
RIDADR: 3276
WGK Germany: 3
RTECS: DI2454000
Hazard Note: Harmful
HazardClass: 6.1
PackingGroup: III
Moderately toxic by ingestion. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx and CN−. See also NITRILES.
Specification
3-Aminobenzonitrile (CAS NO.2237-30-1) is also named as 3-Cyanoaniline ; 4-14-00-01095 (Beilstein Handbook Reference) ; BRN 0636498 ; NSC 7626 ; m-Aminobenzonitrile ; m-Anthranilonitrile ; m-Cyanoaniline ; Benzonitrile, 3-amino- (9CI) ; Benzonitrile, m-amino- . 3-Aminobenzonitrile (CAS NO.2237-30-1) is brown crystalline solid. It is toxic. It is flammable by fire. It will produce toxic nitrile and nitrogen oxide gas by heat. So the storage environment should be ventilate, low-temperature and dry. Keep 3-Aminobenzonitrile separate from food, oxidant and acid.