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Name |
3-Chlorobenzonitrile |
EINECS | 212-172-6 |
CAS No. | 766-84-7 | Density | 1.23 g/cm3 |
PSA | 23.79000 | LogP | 2.21168 |
Solubility | Insoluble in water | Melting Point |
38-42 °C |
Formula | C7H4ClN | Boiling Point | 203.4 °C at 760 mmHg |
Molecular Weight | 137.568 | Flash Point | 97.2 |
Transport Information | N/A | Appearance | slightly beige to light pink crystalline powder |
Safety | 23-24/25 | Risk Codes | 36-21/22 |
Molecular Structure | Hazard Symbols | Xn,Xi | |
Synonyms |
Benzonitrile,m-chloro- (7CI,8CI);NSC 59733;m-Chlorobenzonitrile;m-Chlorocyanobenzene; |
Article Data | 150 |
(3‐cyanophenyl)boronic acid
3-chloro-benzonitrile
Conditions | Yield |
---|---|
With N-chloro-succinimide; copper(l) chloride In acetonitrile at 80℃; for 1h; | 98% |
With N-chloro-succinimide In acetonitrile at 80℃; for 12h; | 97% |
3-chloro-benzonitrile
Conditions | Yield |
---|---|
With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In dichloromethane; toluene at 20℃; for 0.0833333h; | 97% |
With iron(III) chloride; 2,6-di-tert-butyl-4-methyl-phenol In toluene at 20℃; for 0.0833333h; Schlenk technique; | 85% |
Conditions | Yield |
---|---|
With copper(II) oxide; hydroxylamine hydrochloride In neat (no solvent) for 0.0263889h; Mechanism; Reagent/catalyst; Microwave irradiation; Green chemistry; | 95% |
With ammonium acetate; phenyltrimethylammonium tribromide In acetonitrile at 20℃; for 64h; | 94% |
Stage #1: m-Chlorobenzaldehyde With ammonia In water at 20℃; for 0.166667h; Stage #2: With tetra-N-butylammonium tribromide In water at 20℃; for 3h; | 93% |
Conditions | Yield |
---|---|
With dmap; copper(l) iodide; 9-azabicyclo[3.3.1]nonane N-oxyl; oxygen; 4,4'-di-tert-butyl-2,2'-bipyridine In acetonitrile at 20℃; under 760.051 Torr; for 15h; Reagent/catalyst; | 95% |
With 1-methyl-1H-imidazole; oxygen; copper(ll) bromide In dimethyl sulfoxide at 100℃; for 24h; | 90% |
With potassium hydroxide; nickel copper formate; (Bu4N)2S2O8 In dichloromethane at 20℃; for 10h; Oxidation; | 87% |
3-chlorobenzaldehyde oxime
3-chloro-benzonitrile
Conditions | Yield |
---|---|
With acetonitrile for 1.5h; Reflux; Green chemistry; | 95% |
Stage #1: 3-chlorobenzaldehyde oxime With Bromotrichloromethane; triphenylphosphine In dichloromethane for 0.416667h; Reflux; Stage #2: With triethylamine In dichloromethane for 8h; Reflux; | 81% |
With 1,2-bis(3-fluorophenyl)diselane; dihydrogen peroxide In acetonitrile at 65℃; for 24h; | 80% |
Conditions | Yield |
---|---|
With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 15h; Schlenk technique; Green chemistry; | 94% |
With potassium carbonate In N,N-dimethyl-formamide at 120℃; for 13h; | 88% |
With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 1h; Inert atmosphere; Green chemistry; | |
With sodium carbonate In N,N-dimethyl-formamide at 120℃; |
Conditions | Yield |
---|---|
With [Pd{C6H3(CH2CH2NH2)-4-OMe-5-κ2-C,N}(μ-Br)]2; potassium carbonate In N,N-dimethyl-formamide at 130℃; for 0.05h; Microwave irradiation; chemoselective reaction; | 93% |
With tri-tert-butyl phosphine; potassium carbonate In N,N-dimethyl-formamide at 120℃; for 17h; Inert atmosphere; | 69 %Chromat. |
With sodium carbonate In N,N-dimethyl-formamide at 120℃; for 1h; Inert atmosphere; Green chemistry; | |
With sodium carbonate In N,N-dimethyl-formamide at 120℃; |
Conditions | Yield |
---|---|
With tri-tert-butyl phosphine; tributyltin chloride; tris(dibenzylideneacetone)dipalladium (0) In acetonitrile at 80℃; for 17h; | 92% |
Conditions | Yield |
---|---|
With CHF3O3S*C52H45NO2P2Pd; potassium carbonate In N,N-dimethyl-formamide at 130℃; for 3.25h; chemoselective reaction; | 92% |
Conditions | Yield |
---|---|
With sodium carbonate; potassium ferrocyanide In N,N-dimethyl-formamide at 120℃; for 6h; | 91% |
The 3-Chlorobenzonitrile with CAS registry number of 766-84-7 is also known as Benzonitrile, m-chloro-. The IUPAC name and product name are the same. It belongs to product categories of Boron, Nitrile, Thio,& TM-Cpds; Halides; Aromatic Nitriles; Chlorine Compounds; Nitriles; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Its EINECS registry number is 212-172-6. In addition, the formula is C7H4ClN and the molecular weight is 137.57. This chemical is a white crystal and should be sealed in a ventilated and dry place.
Physical properties about 3-Chlorobenzonitrile are: (1)ACD/LogP: 2.35; (2)ACD/LogD (pH 5.5): 2.35; (3)ACD/LogD (pH 7.4): 2.35; (4)ACD/BCF (pH 5.5): 35.98; (5)ACD/BCF (pH 7.4): 35.98; (6)ACD/KOC (pH 5.5): 452.29; (7)ACD/KOC (pH 7.4): 452.29; (8)#H bond acceptors: 1; (9)Index of Refraction: 1.563; (10)Molar Refractivity: 36.14 cm3; (11)Molar Volume: 111.2 cm3; (12)Surface Tension: 46.2 dyne/cm; (13)Density: 1.23 g/cm3; (14)Flash Point: 97.2 °C; (15)Enthalpy of Vaporization: 43.97 kJ/mol; (16)Boiling Point: 203.4 °C at 760 mmHg; (17)Vapour Pressure: 0.278 mmHg at 25 °C.
Preparation of 3-Chlorobenzonitrile: it is prepared by reaction of 3-chloro-benzamide. The reaction needs reagent 2-(trifluoroacetyloxy)pyridine and solventacetonitrile and other condition of heating for 5 hours. The yield is about 77%.
Uses of 3-Chlorobenzonitrile: it is used as intermediate of medicine, pesticide and dye. It is used to produce 1-(m-chlorophenyl)pentan-1-one by reaction with butyllithium. The reaction occurs with reagent hexane and diethyl ether at ambient temperature. The yield is about 67%.
When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes and harmful in contact with skin and if swallowed. During using it, do not breathe gas/fumes/vapour/spray and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1=CC(=CC(=C1)Cl)C#N
2. InChI: InChI=1S/C7H4ClN/c8-7-3-1-2-6(4-7)5-9/h1-4H
3. InChIKey: WBUOVKBZJOIOAE-UHFFFAOYSA-N
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 800mg/kg (800mg/kg) | Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. |