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| CAS No.: | 5467-72-1 |
|---|---|
| Name: | 2-AMINO-4'-BROMOACETOPHENONE HYDROCHLORIDE |
| Article Data: | 19 |
| Molecular Structure: | |
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| Formula: | C8H9BrClNO |
| Molecular Weight: | 250.523 |
| Synonyms: | Acetophenone,2-amino-4'-bromo-, hydrochloride (6CI,7CI,8CI);Ethanone,2-amino-1-(4-bromophenyl)-, hydrochloride (9CI);2-Amino-1-(4-bromophenyl)ethan-1-one hydrochloride;2-Amino-1-(4-bromophenyl)ethanone hydrochloride;2-Amino-4'-bromoacetophenonehydrochloride;N-p-Bromophenacylamine hydrochloride;a-Amino-p-bromoacetophenonehydrochloride; |
| EINECS: | 226-778-3 |
| Density: | 1.52g/cm3 |
| Melting Point: | 285 °C (dec.)(lit.) |
| Boiling Point: | 322.8 °C at 760 mmHg |
| Flash Point: | 149 °C |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36 |
| PSA: | 43.09000 |
| LogP: | 3.09280 |
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Specification
The Ethanone,2-amino-1-(4-bromophenyl)-, hydrochloride (1:1), with the CAS registry number 5467-72-1, is also known as 2-Amino-4'-bromoacetophenone hydrochloride. It belongs to the product categories of C7 to C8; Carbonyl Compounds; Ketones. Its EINECS registry number is 226-778-3. This chemical's molecular formula is C8H9BrClNO and molecular weight is 250.52. Its IUPAC name is called [2-(4-bromophenyl)-2-oxoethyl]azanium chloride. This chemical's classification code is Drug / Therapeutic Agent.
Physical properties of Ethanone,2-amino-1-(4-bromophenyl)-, hydrochloride (1:1): (1)ACD/LogP: 1.58; (2)ACD/LogD (pH 5.5): 0.25; (3)ACD/LogD (pH 7.4): 1.48; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 7.41; (6)ACD/KOC (pH 5.5): 8.11; (7)ACD/KOC (pH 7.4): 136.76; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 3; (11)Flash Point: 149 °C; (12)Enthalpy of Vaporization: 56.47 kJ/mol; (13)Boiling Point: 322.8 °C at 760 mmHg; (14)Vapour Pressure: 0.000272 mmHg at 25°C.
Preparation: this chemical can be prepared by (4-bromo-phenacyl)-hexamethylenetetraminium; bromide. This reaction will need reagent conc. HCl. The reaction time is 4 days with reaction temperature of 20 °C. The yield is about 90%.
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Uses of Ethanone,2-amino-1-(4-bromophenyl)-, hydrochloride (1:1): it can be used to produce N-(4-bromo-phenacyl)-acetamide at temperature of 10 - 20 °C. This reaction will need reagent CH3CO2Na and solvent H2O. The yield is about 77%.
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When you are using this chemical, please be cautious about it as the following:
This chemical may cause inflammation to the skin or other mucous membranes. It is irritating to eyes, respiratory system and skin. 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.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)C[NH3+])Br.[Cl-]
(2)InChI: InChI=1S/C8H8BrNO.ClH/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-4H,5,10H2;1H
(3)InChIKey: ROAVTVXTYFSQEA-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LDLo | intravenous | 175mg/kg (175mg/kg) | Quarterly Journal of Pharmacy & Pharmacology. Vol. 9, Pg. 203, 1936. |