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Name |
2-Benzoylpyridine |
EINECS | 202-034-3 |
CAS No. | 91-02-1 | Density | 1.139 g/cm3 |
PSA | 29.96000 | LogP | 2.31260 |
Solubility | insoluble in water | Melting Point |
41-43 °C(lit.) |
Formula | C12H9NO | Boiling Point | 317.7 °C at 760 mmHg |
Molecular Weight | 183.21 | Flash Point | 153.9 °C |
Transport Information | N/A | Appearance | colourless to slightly yellow crystalline chunks |
Safety | 26-36 | Risk Codes | 36/37/38 |
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Ketone,phenyl 2-pyridyl (6CI,7CI,8CI);2-Pyridyl phenyl ketone;NSC20887;Phenyl 2-pyridyl ketone;Phenyl(2-pyridinyl)methanone;phenyl(pyridin-2-yl)methanone;methanone, phenyl-2-pyridinyl-; |
Article Data | 212 |
phenyl(2-pyridinyl)methanol
phenyl(pyridin-2-yl)methanone
Conditions | Yield |
---|---|
With butyltriphenylphosphonium chlorochromate In acetonitrile for 0.166667h; Heating; | 100% |
With tert.-butylhydroperoxide; tetrabutyl-ammonium chloride; sodium carbonate; copper dichloride; 2,2′‐biquinoline‐4,4′‐dicarboxylic acid dipotassium salt In water at 40℃; for 48h; | 100% |
With dicarbonyl(cyclopentadienyl)iron(II) chloride; sodium hydride In toluene for 20h; Catalytic behavior; Reagent/catalyst; Temperature; Reflux; Inert atmosphere; Schlenk technique; | 100% |
Conditions | Yield |
---|---|
With phosphorus trichloride In chloroform at 0 - 80℃; for 1.16667h; | 100% |
Conditions | Yield |
---|---|
With pyridine; tert.-butylhydroperoxide; iodine In water at 80℃; chemoselective reaction; | 99% |
With oxygen In 1,2-dichloro-benzene at 110℃; under 760.051 Torr; for 6h; Schlenk technique; | 99% |
With potassium bromate; cerium(IV) oxide In 1,4-dioxane; water; acetic acid at 95℃; for 4h; | 95% |
Conditions | Yield |
---|---|
With sodium hydroxide; N-benzyl-N,N,N-triethylammonium chloride In toluene for 3h; | 99% |
With oxygen; potassium carbonate In water; dimethyl sulfoxide Ambient temperature; | 48% |
With oxygen; sodium hydride 1.) THF, 5 min; Yield given. Multistep reaction; |
phenyl(pyridin-2-yl)methanone
Conditions | Yield |
---|---|
With benzyltriphenylphosphonium dichromate; silica gel for 0.166667h; | 98% |
With 1-benzyl-4-aza-1-azoniabiyclo<2.2.2>octane peroxodisulfate In acetonitrile for 1h; Heating; | 96% |
With benzyltriphenylphosphonium dichromate In acetonitrile for 0.5h; Oxidation; Heating; | 96% |
2-(1-phenylvinyl)pyridine
phenyl(pyridin-2-yl)methanone
Conditions | Yield |
---|---|
With oxygen at 110℃; for 8h; Sealed tube; | 97.3% |
With oxygen at 110℃; for 8h; Schlenk technique; Green chemistry; | 95% |
With 1-hydroxy-pyrrolidine-2,5-dione; graphitic carbon nitride; oxygen In acetonitrile at 20℃; Inert atmosphere; Irradiation; | 75% |
phenyl(pyridin-2-yl)methanone
Conditions | Yield |
---|---|
With 3-carboxypyridinium chlorochromate In acetonitrile for 0.0333333h; Product distribution; Further Variations:; Reagents; Temperatures; without microwave irradiation; solvent-free; microwave irradiation; | 96% |
2-iodopyridine
carbon monoxide
phenylboronic acid
phenyl(pyridin-2-yl)methanone
Conditions | Yield |
---|---|
With (bis(tricyclohexyl)phosphine)palladium(II) dichloride; potassium carbonate In tetrahydrofuran at 100℃; under 3750.3 Torr; for 20h; | 95% |
Stage #1: 2-iodopyridine; phenylboronic acid With potassium carbonate In toluene for 0.166667h; Suzuki cross-coupling reaction; Autoclave; Stage #2: carbon monoxide In toluene at 100℃; under 10343.2 Torr; for 10h; Suzuki cross-coupling reaction; Autoclave; | 89% |
With Bedford’s palladacycle; potassium carbonate; methoxybenzene at 120℃; under 3750.38 Torr; for 12h; Suzuki-Miyaura Coupling; Autoclave; | 89% |
Conditions | Yield |
---|---|
With N-Bromosuccinimide; (18O)-dimethylsulfoxide at 20 - 120℃; for 24h; Reagent/catalyst; Inert atmosphere; Schlenk technique; | A n/a B 95% |
phenyl(pyridin-2-yl)methanone
Conditions | Yield |
---|---|
With bismuth(III) chloride; benzyltriphenylphosphonium peroxymonosulfate In acetonitrile for 3h; Heating; | 94% |
The 2-Benzoylpyridine, with the CAS registry number 91-02-1 and EINECS registry number 202-034-3, has the systematic name of phenyl(pyridin-2-yl)methanone. It is a kind of colourless to slightly yellow crystalline chunks, and belongs to the product category of Pyridines derivates. And the molecular formula of this chemical is C12H9NO. What's more, it is often used in organic synthesis.
The physical properties of 2-Benzoylpyridine are as followings: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.88; (4)ACD/LogD (pH 7.4): 1.88; (5)ACD/BCF (pH 5.5): 15.74; (6)ACD/BCF (pH 7.4): 15.74; (7)ACD/KOC (pH 5.5): 250.31; (8)ACD/KOC (pH 7.4): 250.34; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 54.13 cm3; (15)Molar Volume: 160.7 cm3; (16)Polarizability: 21.46×10-24cm3; (17)Surface Tension: 47 dyne/cm; (18)Density: 1.139 g/cm3; (19)Flash Point: 153.9 °C; (20)Enthalpy of Vaporization: 55.91 kJ/mol; (21)Boiling Point: 317.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000379 mmHg at 25°C.
Preparation of 2-Benzoylpyridine: This chemical can be prepared by pyridine and N,N-dimethyl-benzamide. The reaction will need reagents BuLi and N,N-dimethylaminoethanol. And the yield is about 65%.
Uses of 2-Benzoylpyridine: It can react with 2-hydrazino-pyridine to produce N-(phenyl-pyridin-2-yl-methylene)-N'-pyridin-2-yl-hydrazine. This reaction will need reagent glacial acetic acid, and the solvent methanol. And the yield is about 70%.
You should be cautious while dealing with this chemical. It irritates eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, and in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)c2ncccc2
(2)InChI: InChI=1/C12H9NO/c14-12(10-6-2-1-3-7-10)11-8-4-5-9-13-11/h1-9H
(3)InChIKey: GCSHUYKULREZSJ-UHFFFAOYAK
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
---|---|---|---|---|---|
mouse | LD50 | intraperitoneal | 475mg/kg (475mg/kg) | Journal of Medicinal Chemistry. Vol. 14, Pg. 551, 1971. |