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| CAS No.: | 17694-68-7 |
|---|---|
| Name: | 3-(2-Bromoacetyl)pyridine hydrobromide |
| Article Data: | 27 |
| Molecular Structure: | |
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| Formula: | C7H7Br2NO |
| Molecular Weight: | 280.947 |
| Synonyms: | 2-bromo-1-(pyridin-3-yl)ethanone hydrobromide; |
| EINECS: | 241-692-6 |
| Melting Point: | 192 °C |
| Boiling Point: | 275.9 °C at 760 mmHg |
| Flash Point: | 120.6 °C |
| Appearance: | White crystalline solid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39 |
| PSA: | 29.96000 |
| LogP: | 2.61730 |
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Specification
The 3-(Bromoacetyl)pyridinium bromide, with the CAS registry number 17694-68-7 and EINECS registry number 241-692-6, is also called 2-Bromo-1-(pyridin-3-yl)ethanone hydrobromide (1:1). It is a kind of white crystalline solid, and belongs to the following proudct categories: Acetyl Halides; Pyridines; Miscellaneous Reagents; Acetyl Halides. And the molecular formula of this chemical is C7H7Br2NO. What's more, it is usually used as synthetic intermediate.
The physical properties of 3-(Bromoacetyl)pyridinium bromide are as following: (1)ACD/LogP: 1.00; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 3.35; (6)ACD/BCF (pH 7.4): 3.36; (7)ACD/KOC (pH 5.5): 82.67; (8)ACD/KOC (pH 7.4): 82.81; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.95 Å2; (13)Flash Point: 120.6 °C; (14)Enthalpy of Vaporization: 51.43 kJ/mol; (15)Boiling Point: 275.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00497 mmHg at 25°C.
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, gloves and eye/face protection, 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: [Br-].O=C(c1ccc[nH+]c1)CBr
(2)InChI: InChI=1/C7H6BrNO.BrH/c8-4-7(10)6-2-1-3-9-5-6;/h1-3,5H,4H2;1H
(3)InChIKey: WDTSYONULAZKIE-UHFFFAOYAQ