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CAS No.: | 49669-13-8 |
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Name: | 2-Acetyl-6-bromopyridine |
Article Data: | 31 |
Molecular Structure: | |
Formula: | C7H6BrNO |
Molecular Weight: | 200.035 |
Synonyms: | 1-(6-Bromopyridin-2-yl)ethanone;2-Bromo-6-acetylpyridine;6-Acetyl-2-bromopyridine;6-Bromo-2-acetylpyridine;6-Bromopyridin-2-yl methyl ketone; |
EINECS: | 628-046-2 |
Density: | 1.534 g/cm3 |
Melting Point: | 51-55 °C(lit.) |
Boiling Point: | 271.2 °C at 760 mmHg |
Flash Point: | 117.8 °C |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 29.96000 |
LogP: | 2.04670 |
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The IUPAC name of Ethanone,1-(6-bromo-2-pyridinyl)- is 1-(6-bromopyridin-2-yl)ethanone. With the CAS registry number 49669-13-8, it is also named as 2-Acetyl-6-bromopyridine. The product's categories are C7 and C8 Heterocyclic Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyridines. Besides, it should be stored in closed container in cool and dry place. In addition, its molecular formula is C7H6BrNO and molecular weight is 200.03.
The other characteristics of Ethanone,1-(6-bromo-2-pyridinyl)- can be summarized as: (1)ACD/LogP: 1.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.81; (4)ACD/LogD (pH 7.4): 1.81; (5)ACD/BCF (pH 5.5): 14.09; (6)ACD/BCF (pH 7.4): 14.09; (7)ACD/KOC (pH 5.5): 231.21; (8)ACD/KOC (pH 7.4): 231.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.558; (14)Molar Refractivity: 42.06 cm3; (15)Molar Volume: 130.3 cm3; (16)Polarizability: 16.67×10-24cm3; (17)Surface Tension: 44.6 dyne/cm; (18)Density: 1.534 g/cm3; (19)Flash Point: 117.8 °C; (20)Melting point: 51-55 °C; (21)Enthalpy of Vaporization: 50.94 kJ/mol; (22)Boiling Point: 271.2 °C at 760 mmHg; (23)Vapour Pressure: 0.00656 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following: it is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing when use it. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1nc(Br)ccc1)C
(2)InChI: InChI=1/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
(3)InChIKey: RUJTWTUYVOEEFW-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C7H6BrNO/c1-5(10)6-3-2-4-7(8)9-6/h2-4H,1H3
(5)Std. InChIKey: RUJTWTUYVOEEFW-UHFFFAOYSA-N