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Cas Database |
| Name |
2-Bromobenzonitrile |
EINECS | 218-045-1 |
| CAS No. | 2042-37-7 | Density | 1.6 g/cm3 |
| PSA | 23.79000 | LogP | 2.32078 |
| Solubility | N/A | Melting Point |
53-57 °C(lit.) |
| Formula | C7H4BrN | Boiling Point | 252 °C at 760 mmHg |
| Molecular Weight | 182.019 | Flash Point | 113.7 °C |
| Transport Information | UN 3276 | Appearance | white to light yellow crystal powder |
| Safety | 22-24/25-36/37/39-26 | Risk Codes | 22-36/37/38-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 Xn,  Xi
|
| Synonyms |
o-Bromocyanobenzene;o-Bromobenzonitrile;1-Bromo-2-cyanobenzene;Benzonitrile, o-bromo-;4-09-00-01013 (Beilstein Handbook Reference);Benzonitrile, o-bromo- (8CI);Benzonitrile, 2-bromo-;2-Bromobenzenecarbonitrile;1-Bromo-2-cyanobenzene, o-Bromobenzonitrile; |
Article Data | 106 |
2-Bromobenzonitrile Synthetic route
- 34158-72-0, 52707-51-4, 52707-56-9
2-bromobenzaldehyde oxime
- 2042-37-7
o-cyanobromobenzene
| Conditions | Yield |
|---|---|
| With phosphoric acid diethyl ester 2-phenylbenzimidazol-1-yl ester; triethylamine In acetonitrile at 20℃; for 0.583333h; | 98% |
| With oxalyl dichloride; Tropone; 1,8-diazabicyclo[5.4.0]undec-7-ene In acetonitrile at 50℃; for 0.25h; Schlenk technique; Inert atmosphere; | 98% |
| With oxalyl dichloride; triethylamine In dimethyl sulfoxide; acetonitrile at 20℃; for 1h; Swern Oxidation; | 93% |
| Conditions | Yield |
|---|---|
| Stage #1: 2-methylphenyl bromide With hydrogen bromide; dihydrogen peroxide In tetrachloromethane; water at 20℃; for 1h; Irradiation; Stage #2: With ammonia; iodine In tetrachloromethane; water; acetonitrile at 20 - 60℃; for 24h; | 97% |
| With tert.-butylnitrite; N-hydroxyphthalimide; palladium diacetate In acetonitrile at 70℃; for 24h; Inert atmosphere; Sealed tube; | 80% |
| Stage #1: 2-methylphenyl bromide With sodium azide; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; zinc trifluoromethanesulfonate In acetonitrile at 25℃; Irradiation; Stage #2: With trifluorormethanesulfonic acid In acetonitrile for 1h; | 51% |
- 2042-37-7
o-cyanobromobenzene
| Conditions | Yield |
|---|---|
| With formic acid; tributyl-amine; 1,1′-(10-(4-acetylphenyl)-10H-phenothiazine-3,7-diyl)bis(ethan-1-one) In acetonitrile at 23℃; for 24h; UV-irradiation; chemoselective reaction; | 97% |
| Conditions | Yield |
|---|---|
| With oxalyl dichloride; triethylamine; Triphenylphosphine oxide In acetonitrile at 20℃; for 0.166667h; | 95% |
| With oxalyl dichloride; triethylamine In dimethyl sulfoxide; acetonitrile at 20℃; for 0.666667h; Swern Oxidation; | 95% |
| With C36H38Cl6N6Pd3S2 In water; acetonitrile at 80℃; for 6h; Reagent/catalyst; | 78% |
- 18698-97-0
ortho-bromophenylacetic acid
- 2042-37-7
o-cyanobromobenzene
| Conditions | Yield |
|---|---|
| With oxygen; copper(II) trifluoroacetate; urea In dimethyl sulfoxide at 110℃; for 26h; Green chemistry; | 95% |
| Conditions | Yield |
|---|---|
| With ammonium acetate; phenyltrimethylammonium tribromide In acetonitrile at 20℃; for 15h; | 94% |
| With sodium azide; trifluorormethanesulfonic acid In acetonitrile at 20℃; for 0.0333333h; Schmidt reaction; | 93% |
| With ammonium iodide In dimethyl sulfoxide at 20℃; for 4h; Electrolysis; | 91% |
- 18982-54-2
o-bromobenzyl alcohol
- 2042-37-7
o-cyanobromobenzene
| Conditions | Yield |
|---|---|
| With ammonium hydroxide; copper(l) iodide; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; N-Phenylglycine; sodium hydroxide In methanol at 100℃; for 18h; Cooling with ice; | 90% |
| With ammonia; oxygen In tert-Amyl alcohol; water at 130℃; under 3750.38 Torr; for 24h; | 90% |
| Stage #1: o-bromobenzyl alcohol With sodium azide; (4s,6s)-2,4,5,6-tetra(9H-carbazol-9-yl)isophthalonitrile; zinc trifluoromethanesulfonate In acetonitrile at 25℃; Irradiation; Stage #2: With trifluorormethanesulfonic acid In acetonitrile for 1h; | 73% |
| Multi-step reaction with 3 steps 1: potassium carbonate; fluorosulfonyl fluoride; dimethyl sulfoxide / 12 h / 20 °C 2: hydroxylamine hydrochloride; potassium carbonate / 20 °C 3: potassium carbonate; fluorosulfonyl fluoride / 12 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: anthranilic acid nitrile With Bromotrichloromethane; sodium nitrite In dichloromethane; water at 23℃; for 0.0833333h; Stage #2: With acetic acid In dichloromethane; water at 23℃; for 1h; | 89% |
| With tetrabutylammomium bromide; 10-camphorsulfonic acid; sodium nitrite In acetonitrile at 20℃; for 24h; Reagent/catalyst; Time; Solvent; | 78% |
| With tert.-butylnitrite; tetrabutylammomium bromide; toluene-4-sulfonic acid; copper(ll) bromide In acetonitrile at 20℃; for 1h; | 75% |
| With tert.-butylnitrite; tetrabutylammomium bromide; toluene-4-sulfonic acid; copper(ll) bromide | 68% |
- 928722-52-5
2-(2-bromo-phenyl)[1,3,4]oxadiazole
- 2042-37-7
o-cyanobromobenzene
| Conditions | Yield |
|---|---|
| With sodium t-butanolate In N,N-dimethyl-formamide at 20℃; for 4h; | 88% |
| Conditions | Yield |
|---|---|
| With mesoporous silica SBA-15 supported Cu2O nanoparticles In N,N-dimethyl-formamide at 120℃; for 8h; Green chemistry; | 88% |
| With 3% Au/CeO2; sodium carbonate In dimethyl sulfoxide; isopropyl alcohol at 65℃; for 12h; Irradiation; | 83% |
2-Bromobenzonitrile Specification
The 2-Bromobenzonitrile is an organic compound with the formula C7H4BrN. The IUPAC name of this chemical is 2-bromobenzonitrile. With the CAS registry number 2042-37-7, it is also named as Benzonitrile, 2-bromo-. The product's categories are Blocks; Bromides; Carboxes; Boron, Nitrile, Thio & TM-Cpds; Halides; Aromatic Nitriles; Phenyls & Phenyl-Het; Nitrile; Nitriles; Miscellaneous; Bromine Compounds; Phenyls & Phenyl-Het; C6 to C7; Cyanides/Nitriles; Nitrogen Compounds. Besides, it is a white to light yellow crystal powder, which should be stored in a closed cool and dry place.
The 2-Bromobenzonitrile can be used as the intermediates in organic synthesis. Besides, it can also be mainly used in cereal, flax, garlic, corn, onion, sorghum and new grass seed at the seedling stage. Mixed with other herbicides, it can expand the weed spectrum.
Physical properties about 2-Bromobenzonitrile are: (1)ACD/LogP: 2.23; (2)ACD/LogD (pH 5.5): 2.23; (3)ACD/LogD (pH 7.4): 2.23; (4)ACD/BCF (pH 5.5): 28.99; (5)ACD/BCF (pH 7.4): 28.99; (6)ACD/KOC (pH 5.5): 387.54; (7)ACD/KOC (pH 7.4): 387.54; (8)#H bond acceptors: 1; (9)Polar Surface Area: 23.79 Å2; (10)Index of Refraction: 1.606; (11)Molar Refractivity: 39.04 cm3; (12)Molar Volume: 113.1 cm3; (13)Polarizability: 15.47×10-24cm3; (14)Surface Tension: 52.1 dyne/cm; (15)Density: 1.6 g/cm3; (16)Flash Point: 113.7 °C; (17)Enthalpy of Vaporization: 48.93 kJ/mol; (18)Boiling Point: 252 °C at 760 mmHg; (19)Vapour Pressure: 0.0198 mmHg at 25°C.
Preparation: this chemical can be prepared by benzonitrile. This reaction will need reagent BrF3, Br2. The reaction temperature is 0 - 10 °C. The yield is about 45%.
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Uses of 2-Bromobenzonitrile: it can be used to produce 5-(2-bromo-phenyl)-1(2)H-tetrazole. It will need reagent acetic acid, butan-1-ol, NaN3.
When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection, do not breathe dust and avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccccc1Br
(2)InChI: InChI=1/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
(3)InChIKey: AFMPMSCZPVNPEM-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C7H4BrN/c8-7-4-2-1-3-6(7)5-9/h1-4H
(5)Std. InChIKey: AFMPMSCZPVNPEM-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | oral | > 300mg/kg (300mg/kg) | Journal of Medicinal Chemistry. Vol. 21, Pg. 906, 1978. |
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