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| CAS No.: | 598-21-0 |
|---|---|
| Name: | Bromoacetyl bromide |
| Article Data: | 25 |
| Molecular Structure: | |
|
|
|
| Formula: | C2H2Br2O |
| Molecular Weight: | 201.845 |
| Synonyms: | Acetyl bromide, bromo-;2-Bromoacetyl bromide; |
| EINECS: | 209-923-5 |
| Density: | 2.373 g/cm3 |
| Melting Point: | 148.5°C (estimate) |
| Boiling Point: | 148.5 °C at 760 mmHg |
| Flash Point: | 72 °C |
| Solubility: | REACTS |
| Appearance: | COA |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-14 |
| Safety: | 26-36/37/39-45-8-30-25 |
| Transport Information: | UN 2513 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 1.30280 |
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| Conditions | Yield |
|---|---|
| With bromine |
| Conditions | Yield |
|---|---|
| With oxygen |
| Conditions | Yield |
|---|---|
| With phosphorus; bromine; acetic anhydride | |
| With phosphorus; bromine | |
| With bromine; phosphorus tribromide at 20 - 75℃; Bromination; Hell-Vollhard-Zelinskii reaction; | |
| With phosphorus; bromine; sodium hydroxide at 110℃; Hell-Vollard-Zelinsky halogenation; regioselective reaction; |
| Conditions | Yield |
|---|---|
| With phosphorus tribromide |
| Conditions | Yield |
|---|---|
| With bromine at 100 - 140℃; | |
| With bromine |
| Conditions | Yield |
|---|---|
| at 100 - 105℃; |
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Specification
The CAS registry number of Bromoacetyl bromide is 598-21-0. The IUPAC name is 2-bromoacetyl bromide. Its EINECS registry number is 209-923-5. In addition, the molecular formula is C2H2Br2O and the molecular weight is 201.84. It is a kind of dark brown-yellow liquid and belongs to the classes of Pharmaceutical Intermediates; Organics; Acid Halides; Carbonyl Compounds; Organic Building Blocks.
Physical properties about this chemical are: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.32; (4)ACD/LogD (pH 7.4): 1.32; (5)ACD/BCF (pH 5.5): 5.93; (6)ACD/BCF (pH 7.4): 5.93; (7)ACD/KOC (pH 5.5): 124.42; (8)ACD/KOC (pH 7.4): 124.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.543; (14)Molar Refractivity: 26.8 cm3; (15)Molar Volume: 85 cm3; (16)Polarizability: 10.62 ×10-24cm3; (17)Surface Tension: 45.6 dyne/cm ; (18)Density: 2.373 g/cm3; (19)Flash Point: 72 °C; (20)Enthalpy of Vaporization: 38.54 kJ/mol; (21)Boiling Point: 148.5 °C at 760 mmHg; (22)Vapour Pressure: 4.21 mmHg at 25°C.
Preparation of Bromoacetyl bromide: It can be prepared from acetic acid and bromine in the presence of phosphorus. Firstly, dry the red phosphorus for 2 hours. Then mix it with glacial acetic acid. Next, add the bromine with stirring. when add half of the bromine, you should heat it immediately. After adding the bromine, heat it to 140 °C for reaction 2 hours. By means of cooling and distilling you can get the product.
Uses of Bromoacetyl bromide: it is mainly used in medicine intermediates. And it can react with 10H-phenothiazine to get 10-bromoacetyl-10H-phenothiazine. This reaction will need reagent pyridine and solvent toluene. The reaction time is 12 hours at reaction ambient temperature. In addition, the yield is about 45%.
When you are using this chemical, please be cautious about it as the following:
This chemical can react violently with water and cause burns. So you should never add water to this product.During using it, wear suitable protective clothing, gloves and eye/face protection and avoid contact with eyes. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. And in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.). What's more, you should keep container dry.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC(=O)CBr
(2)InChI: InChI=1/C2H2Br2O/c3-1-2(4)5/h1H2
(3)InChIKey: LSTRKXWIZZZYAS-UHFFFAOYAE
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