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| CAS No.: | 873-32-5 |
|---|---|
| Name: | 2-Chlorobenzonitrile |
| Molecular Structure: | |
|
|
|
| Formula: | C7H4ClN |
| Molecular Weight: | 137.568 |
| Synonyms: | Benzonitrile, 2-chloro-;Benzonitrile, o-chloro-;o-Chlorbenzonitril [Czech];o-Cyanochlorobenzene;o-Chlorocyanobenzene;Nitril kyseliny o-chlorbenzoove [Czech];2-Chloro-Benzonitrile;2-chloro benzonitrile;o-chlorotolunitrile; |
| EINECS: | 212-836-5 |
| Density: | 1.23 g/cm3 |
| Melting Point: | 43-46 °C(lit.) |
| Boiling Point: | 232.8 °C at 760 mmHg |
| Flash Point: | 100.8 °C |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 21/22-36-21/22/23 |
| Safety: | 23 |
| Transport Information: | UN 3439 |
| PSA: | 23.79000 |
| LogP: | 2.21168 |
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| Conditions | Yield |
|---|---|
| With ammonium hydroxide; sodium persulfate; sodium iodide; iron(II) chloride In 1,2-dichloro-ethane at 20 - 50℃; for 16h; | 99% |
| With copper(II) oxide; hydroxylamine hydrochloride In neat (no solvent) for 0.0208333h; Mechanism; Reagent/catalyst; Microwave irradiation; Green chemistry; | 96% |
| With ammonium hydroxide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen In ethanol at 40℃; under 1500.15 - 3000.3 Torr; for 4h; | 96% |
- 17849-38-6
2-Chlorobenzyl alcohol
- 873-32-5
2-Chlorobenzonitrile
| Conditions | Yield |
|---|---|
| Stage #1: 2-Chlorobenzyl alcohol With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; tert-butylhypochlorite In dichloromethane at 20℃; for 0.5h; Inert atmosphere; Stage #2: With ammonia; iodine In dichloromethane; water at 20℃; for 2h; Inert atmosphere; | 99% |
| With ammonium hydroxide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen In ethanol at 40℃; under 1500.15 - 3000.3 Torr; for 4h; Reagent/catalyst; | 97.1% |
| With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; ammonia; oxygen; copper(II) nitrate In water; dimethyl sulfoxide at 80℃; under 760.051 Torr; for 7h; | 95% |
- 15717-17-6
2-chlorothiobenzamide
- 873-32-5
2-Chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With polystyrene-bound diaryl telluroxide In dichloromethane for 1h; Ambient temperature; | 98% |
| With polystyrne-bound selenoxide In ethanol for 24h; Heating; | 95% |
| Conditions | Yield |
|---|---|
| With pyridine; Oxone; 4-acetylamino-2,2,6,6-tetramethyl-1-piperidinoxy; Pyridine hydrobromide In dichloromethane at 20℃; for 12h; Green chemistry; | 98% |
| With C68H64Cl2N6P2Ru2(4+)*2F6P(1-)*2Cl(1-); caesium carbonate In N,N-dimethyl-formamide at 100℃; for 24h; Inert atmosphere; Green chemistry; | 91.9% |
| With 2,2,6,6-tetramethyl-piperidine-N-oxyl; free radical; trichloroisocyanuric acid In dichloromethane at 10℃; for 2h; | 90% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-(dodecylthio)benzonitrile With sulfuryl dichloride; water In chlorobenzene at 20 - 65℃; for 3h; Stage #2: With sodium hydroxide In water at 60 - 65℃; pH=9 - 10; Stage #3: With hydrogenchloride In water at 20 - 30℃; pH=3 - 4; Reagent/catalyst; | A 106 g B 97.2% C 143 g |
| Conditions | Yield |
|---|---|
| With N-trifluoroacetylimidazole In tetrahydrofuran for 3.5h; Heating; | 97% |
| With cerium(IV) oxide In o-xylene at 160℃; for 0.5h; Dean-Stark; Inert atmosphere; | 97% |
| With phosphoric acid diethyl ester 2-phenylbenzimidazol-1-yl ester; triethylamine In acetonitrile at 20℃; for 0.416667h; | 96% |
| Conditions | Yield |
|---|---|
| at 350℃; under 48754.9 Torr; for 0.416667h; Supercritical conditions; Flow reactor; | 97% |
| With molybdenum hexacarbonyl In tetrachloromethane at 150℃; for 6h; Autoclave; | 28% |
- 873-32-5
2-Chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With iron(III) sulfate; 4-nitro-phenol In cyclohexane at 20℃; for 0.116667h; | 97% |
| With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In toluene at 20℃; for 0.116667h; Schlenk technique; | 86% |
| Conditions | Yield |
|---|---|
| With trimethylsilyl methanesulfonate; phosphorus pentoxide at 70 - 75℃; for 3h; further reagents; | 95% |
| With triethylamine; trifluoroacetyl chloride In dichloromethane | 93% |
| With C8H14N2O4S In dichloromethane for 1h; Reflux; | 93% |
- 17849-38-6
2-Chlorobenzyl alcohol
- 89-98-5
2-chloro-benzaldehyde
- 118-91-2
ortho-chlorobenzoic acid
- 873-32-5
2-Chlorobenzonitrile
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; oxygen In ethanol at 40℃; under 1500.15 - 3000.3 Torr; for 4h; | 95% |
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Chemistry
IUPAC Name: 2-Chlorobenzonitrile
Following is the structure of o-chlorotolunitrile (CAS NO.873-32-5):
Molecular formula:C7H4ClN
Molecular Weight: 137.57
EINECS: 212-836-5
Index of Refraction: 1.563
Molar Refractivity: 36.14 cm3
Molar Volume: 111.2 cm3
Density: 1.23 g/cm3
Flash Point: 100.8 °C
Melting point: 43-46 °C(lit.)
Polarizability: 14.33 10-24cm3
Surface Tension: 46.2 dyne/cm
Enthalpy of Vaporization: 46.95 kJ/mol
Boiling Point: 232.8 °C at 760 mmHg
Vapour Pressure: 0.0577 mmHg at 25 °C
Appearance of o-chlorotolunitrile (CAS NO.873-32-5): white to light yellow crystal powder
Product Categories: Aromatic Nitriles; Chlorine Compounds; Nitriles; Alpha sort; C; CAlphabetic; CHEnvironmental Standards; Metabolites; Pesticides & Metabolites; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds
Canonical SMILES: C1=CC=C(C(=C1)C#N)Cl
InChI: InChI=1S/C7H4ClN/c8-7-4-2-1-3-6(7)5-9/h1-4H
InChIKey: NHWQMJMIYICNBP-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | eye-rbt 100 mg/24H MOD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,160. | ||
| 2. | orl-mus LD50:>300 mg/kg | JMCMAR Journal of Medicinal Chemistry. 21 (1978),906. | ||
| 3. | ipr-mus LD50:150 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD691-490 . |
o-chlorotolunitrile (CAS NO.873-32-5) hasn't been listed as a carcinogen by ACGIH, IARC, NTP, or CA Prop 65. And the toxicological properties have not been fully investigated. You can see actual entry in RTECS for complete information.
Consensus Reports
Reported in EPA TSCA Inventory. Cyanide and its compounds are on the Community Right-To-Know List.
Safety Profile
Poison by intraperitoneal route. Moderately toxic by ingestion. An eye irritant. When heated to decomposition or on contact with water, steam, acid, or acid fumes it emits toxic fumes of Cl− and CN−. See also NITRILES.
Hazard Codes: 
Xn,
Xi
Hazard Note:Harmful/Irritant
The Risk Statements information of o-chlorotolunitrile (CAS NO.873-32-5): 21/22-36-21/22/23
36: Irritating to the eyes
21/22: Harmful in contact with skin and if swallowed
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
The Safety Statements information of o-chlorotolunitrile (CAS NO.873-32-5): 23
23: Do not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer)
RIDADR:3439
WGK Germany:2
RTECS:DI2625000
Specification
o-chlorotolunitrile , its cas register number 873-32-5. It also can be called NSC 8438 ; Nitril kyseliny o-chlorbenzoove ; Nitril kyseliny o-chlorbenzoove [Czech] ; o-Chlorbenzonitril ; o-Chlorbenzonitril [Czech] ; o-Chlorobenzonitrile ; o-Chlorocyanobenzene ; and o-Cyanochlorobenzene . Its classification code is Skin / Eye Irritant.
o-chlorotolunitrile (CAS NO.873-32-5) could be stable under normal temperatures and pressures. It should avoid the condition like incompatible materials. It is not compatible with strong oxidizing agents, strong reducing agents, strong acids, strong bases. And also prevent it to broken down into hazardous decomposition products: hydrogen chloride, nitrogen oxides, carbon monoxide, carbon dioxide. However, its hazardous polymerization has not been reported.