| Identification | More | [Name]
1-(6-BROMO-PYRIDIN-3-YL)-ETHANONE | [CAS]
139042-59-4 | [Synonyms]
1-(6-BROMO-PYRIDIN-3-YL)-ETHANONE
3-ACETYL-6-BROMOPYRIDINE
2-BROMO-5-ACETYLPYRIDINE
5-acetyl-2-bromopyridine
1-(6-Bromopyrid-3-yl)ethan-1-one
5-Acetyl-2-bromopyridine 97%
1-(6-BROMOPYRID-3-YL)ETHANONE
1-(6-Bromopyridin-3-yl)ethan-1-one | [EINECS(EC#)]
625-249-8 | [Molecular Formula]
C7H6BrNO | [MDL Number]
MFCD04974527 | [Molecular Weight]
200.03 | [MOL File]
139042-59-4.mol |
| Chemical Properties | Back Directory | [Melting point ]
124-128 °C (lit.) | [Boiling point ]
304.7±27.0 °C(Predicted) | [density ]
1.534±0.06 g/cm3(Predicted) | [storage temp. ]
Inert atmosphere,Room Temperature | [solubility ]
soluble in Methanol | [form ]
powder to crystal | [pka]
-1.01±0.10(Predicted) | [color ]
Light orange to Yellow to Green | [InChI]
InChI=1S/C7H6BrNO/c1-5(10)6-2-3-7(8)9-4-6/h2-4H,1H3 | [InChIKey]
MUKKGHQBUKOMTD-UHFFFAOYSA-N | [SMILES]
C(=O)(C1=CC=C(Br)N=C1)C | [CAS DataBase Reference]
139042-59-4(CAS DataBase Reference) |
| Safety Data | Back Directory | [Hazard Codes ]
Xi | [Risk Statements ]
R36/37/38:Irritating to eyes, respiratory system and skin . | [Safety Statements ]
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36:Wear suitable protective clothing . | [WGK Germany ]
3
| [HS Code ]
29333990 | [Storage Class]
11 - Combustible Solids | [Hazard Classifications]
Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| Hazard Information | Back Directory | [Uses]
5-Acetyl-2-bromopyridine is used as biochemical reagent and organic intermediate. | [Synthesis]
Step 1: Synthesis of 1-(6-bromopyridin-3-yl)ethanone
To a stirred solution of 2,5-dibromopyridine (1.0 g, 4.219 mmol) in ether (10 mL) was slowly added n-butyllithium (2.0 mL, 5.0 mmol, 2.5 M hexane solution) at -78 °C and the reaction was carried out under nitrogen protection. After keeping stirring at -78 °C for 1 h, N,N-dimethylacetamide (0.58 g, 6.3 mmol) was added dropwise and stirring was continued at -78 °C for 4 h. The reaction was carried out under nitrogen protection. The reaction process was monitored by thin layer chromatography (TLC). Upon completion of the reaction, the reaction was quenched with ice water and subsequently partitioned between saturated ammonium chloride (NH4Cl) solution and ethyl acetate (EtOAc). The organic layer was washed with brine, dried over anhydrous sodium sulfate and concentrated under reduced pressure to give 1-(6-bromopyridin-3-yl)ethanone (0.4 g, 47% yield) as a yellow solid. Mass spectrometry (MS) showed a molecular ion peak m/z 200.1 [M++1]. | [References]
[1] Molecules, 2008, vol. 13, # 4, p. 818 - 830
[2] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 24, p. 6763 - 6770
[3] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 11, p. 3860 - 3874
[4] Patent: US2017/291894, 2017, A1. Location in patent: Paragraph 0428
[5] Chemische Berichte, 1992, vol. 125, # 5, p. 1169 - 1190 |
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