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| CAS No.: | 99-73-0 |
|---|---|
| Name: | 2,4'-Dibromoacetophenone |
| Article Data: | 197 |
| Molecular Structure: | |
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| Formula: | C8H6Br2O |
| Molecular Weight: | 277.943 |
| Synonyms: | Acetophenone,2,4'-dibromo- (6CI,7CI,8CI);2-(4-Bromophenyl)-2-oxoethyl bromide;2-Bromo-1-(4-bromophenyl)-1-ethanone;2-Bromo-1-(4-bromophenyl)ethanone;2-Bromo-4'-bromoacetophenone;4,a-Dibromoacetophenone;4-Bromo(bromoacetyl)benzene;Bromomethyl 4-bromophenylketone;Bromomethyl p-bromophenyl ketone;NSC 6224;p,a-Dibromoacetophenone;p-Bromophenacyl bromide;a,4-Dibromoacetophenone;a,4'-Dibromoacetophenone;a,p-Dibromoacetophenone;a-Bromo-4-bromoacetophenone;w,4-Dibromoacetophenone; |
| EINECS: | 202-783-6 |
| Density: | 1.848 g/cm3 |
| Melting Point: | 108-110 °C(lit.) |
| Boiling Point: | 310.4 °C at 760 mmHg |
| Flash Point: | 114.1 °C |
| Solubility: | Soluble in dimethyl sulfoxide (5 mg/ml), methanol (20 mg/ml), toluene and ethanol. Insoluble in water. |
| Appearance: | off-white crystals or powder |
| Hazard Symbols: |
 C
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| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 17.07000 |
| LogP: | 3.02670 |
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Specification
The 4-Bromophenacyl bromide, with the CAS registry number 99-73-0, is also known as 4'-Bromophenacyl bromide. It belongs to the product categories of Aromatic Acetophenones & Derivatives (substituted); Adehydes, Acetals & Ketones; Bromine Compounds; Carboxyl Group Labeling Reagents for HPLC; UV Detection (HPLC Labeling Reagents); Analytical Chemistry; HPLC Labeling Reagents; Other enzyme inhibitors and activators. Its EINECS registry number is 202-783-6. Its IUPAC name is called 2-bromo-1-(4-bromophenyl)ethanone. This chemical's classification codes are Antidiarrheals; Enzyme inhibitors; Gastrointestinal Agents. What's more, it can be used in organic synthesis and can be used as protection reagent of carboxylic acid and phenolic, appraisal reagents of carboxyl and hydroxyl.
Physical properties of 4-Bromophenacyl bromide: (1)ACD/LogP: 2.96; (2)ACD/LogD (pH 5.5): 2.96; (3)ACD/LogD (pH 7.4): 2.96; (4)ACD/BCF (pH 5.5): 103.75; (5)ACD/BCF (pH 7.4): 103.75; (6)ACD/KOC (pH 5.5): 965.28; (7)ACD/KOC (pH 7.4): 965.28; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 2; (10)Index of Refraction: 1.603; (11)Molar Refractivity: 51.7 cm3; (12)Molar Volume: 150.3 cm3; (13)Surface Tension: 47.7 dyne/cm; (14)Density: 1.848 g/cm3; (15)Flash Point: 114.1 °C; (16)Enthalpy of Vaporization: 55.12 kJ/mol; (17)Boiling Point: 310.4 °C at 760 mmHg; (18)Vapour Pressure: 0.000603 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-bromo-phenyl)-ethanone. This reaction will need reagent bromine and solvent acetic acid.
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Uses of 4-Bromophenacyl bromide: it can be used to produce 2-(4-bromo-phenyl)-imidazo[1,2-a]pyridine at temperature of 20 °C. This reaction will need reagent neutral alumina with reaction time of 3 hours. The yield is about 88%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may destroy living tissue on contact and may cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)CBr)Br
(2)InChI: InChI=1S/C8H6Br2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
(3)InChIKey: FKJSFKCZZIXQIP-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 18mg/kg (18mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02407, | |
| mouse | LD50 | oral | > 2gm/kg (2000mg/kg) | Medicina Experimentalis. Vol. 11, Pg. 137, 1964. |