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| CAS No.: | 6048-21-1 |
|---|---|
| Name: | 4-BROMOBENZOYL CYANIDE |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C8H4BrNO |
| Molecular Weight: | 210.03 |
| Synonyms: | 4-Bromobenzoyl cyanide;p-Bromobenzoyl cyanide;Glyoxylonitrile,(p-bromophenyl)- (7CI,8CI); |
| Density: | 1.609 g/cm3 |
| Melting Point: | 67℃ |
| Boiling Point: | 277.4 °C at 760 mmHg |
| Flash Point: | 121.6 °C |
| PSA: | 40.86000 |
| LogP: | 2.15538 |
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- Total:13 Page 1 of 1 1
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Specification
This chemical is called Benzeneacetonitrile, 4-bromo-a-oxo-, and its systematic name is (4-bromophenyl)(oxo)acetonitrile. With the molecular formula of C8H4BrNO, its molecular weight is 210.03. The CAS registry number of this chemical is 6048-21-1.
Other characteristics of the chemical can be summarised as followings: (1)ACD/LogP: 1.98; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.98; (4)ACD/LogD (pH 7.4): 1.98; (5)ACD/BCF (pH 5.5): 18.84; (6)ACD/BCF (pH 7.4): 18.84; (7)ACD/KOC (pH 5.5): 284.63; (8)ACD/KOC (pH 7.4): 284.63; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 40.86 Å2; (13)Index of Refraction: 1.587; (14)Molar Refractivity: 43.88 cm3; (15)Molar Volume: 130.5 cm3; (16)Polarizability: 17.39×10-24cm3; (17)Surface Tension: 52.4 dyne/cm; (18)Density: 1.609 g/cm3; (19)Flash Point: 121.6 °C; (20)Enthalpy of Vaporization: 51.6 kJ/mol; (21)Boiling Point: 277.4 °C at 760 mmHg; (22)Vapour Pressure: 0.00452 mmHg at 25°C.
Production method of this chemical: The Benzeneacetonitrile, 4-bromo-a-oxo- ould be obtained by the reactant of (4-bromo-phenyl)-oxo-acetaldehyde. This reaction needs the reagent of 1-Amino-4,6-diphenyl-2-pyridone, and the solvent of toluene. The yield is 93 %. In addition, this reaction should be taken for 6 hours at 110 °C.
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Uses of this chemical: The Benzeneacetonitrile, 4-bromo-a-oxo- could react with 3-bromo-propene, and obtain the 1-(4-bromophenyl)but-3-en-1-one. This reaction needs the reagent of In, and the solvent of tetrahydrofuran. The yield is 75 %.
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You can still convert the following datas into molecular structure:
1.SMILES: O=C(C#N)c1ccc(Br)cc1
2.InChI: InChI=1/C8H4BrNO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H
3.InChIKey:IHDSSYQEYNYRBH-UHFFFAOYAV