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| CAS No.: | 2632-10-2 |
|---|---|
| Name: | 3,4-DICHLOROPHENACYL BROMIDE |
| Article Data: | 56 |
| Molecular Structure: | |
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| Formula: | C8H5BrCl2O |
| Molecular Weight: | 267.937 |
| Synonyms: | 3,4-Dichlorophenacyl bromide;NSC 55872;α-Bromo-3,4-dichloroacetophenone;Acetophenone,2-bromo-3',4'-dichloro- (6CI,7CI,8CI);1-(3,4-Dichlorophenyl)-2-bromoethan-1-one;2-Bromo-1-(3,4-Dichlorophenyl)ethanone;2-Bromo-3',4'-dichloroacetophenone; |
| EINECS: | -0 |
| Density: | 1.695 g/cm3 |
| Melting Point: | 54 °C |
| Boiling Point: | 338.523 °C at 760 mmHg |
| Flash Point: | 158.534 °C |
| Appearance: | solid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 20/21/22-34-36/37/38 |
| Safety: | 26-27-36/37/39 |
| Transport Information: | UN 1759 |
| PSA: | 17.07000 |
| LogP: | 3.57100 |
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Specification
The IUPAC name of 3,4-Dichlorophenacyl bromide is 2-bromo-1-(3,4-dichlorophenyl)ethanone. With the CAS registry number 2632-10-2, it is also named as Ethanone,2-bromo-1-(3,4-dichlorophenyl)-. The product should be sealed in a cool and dry place. In addition, its molecular formula is C8H5BrCl2O and molecular weight is 267.93.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.60; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 17.07 Å2; (7)Index of Refraction: 1.596; (8)Molar Refractivity: 53.8 cm3; (9)Molar Volume: 158 cm3; (10)Polarizability: 21.32×10-24cm3; (11)Surface Tension: 48.1 dyne/cm; (12)Density: 1.695 g/cm3; (13)Flash Point: 158.5 °C; (14)Melting Point: 54 °C; (15)Enthalpy of Vaporization: 58.19 kJ/mol; (16)Boiling Point: 338.5 °C at 760 mmHg; (17)Vapour Pressure: 9.77E-05 mmHg at 25 °C.
Preparation of 3,4-Dichlorophenacyl bromide: this chemical can be prepared by 1-(3,4-dichloro-phenyl)-ethanone.
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This reaction needs bis(dimethylacetamide)hydrogen tribromide and methanol at temperature of 20-45 °C. The reaction time is 15 min. The yield is 97 %.
Uses of 3,4-Dichlorophenacyl bromide: it can react with isoquinolin-1-ylamine to get 2-(3,4-Dichlorphenyl)-imidazo-[2,1-a]-isochinolin.
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This reaction needs CHCl3 at room temperature for 15 min. The yield is 68 %.
When you are using this chemical, please be cautious about it as the following: it is harmful by inhalation, in contact with skin and if swallowed. It also may cause burns.And it irritates to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Moreover, you should wear suitable protective clothing, gloves and eye/face protection. Please take off immediately all contaminated clothing.
People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC(=C(C=C1C(=O)CBr)Cl)Cl
(2)InChI: InChI=1S/C8H5BrCl2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
(3)InChIKey: PAKFHEFMTRCFAU-UHFFFAOYSA-N