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| CAS No.: | 5000-65-7 |
|---|---|
| Name: | 3'-METHOXYPHENACYL BROMIDE |
| Molecular Structure: | |
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|
|
| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | Acetophenone,2-bromo-3'-methoxy- (6CI,7CI,8CI);3-Methoxyphenacyl bromide;NSC 405833;m-(Bromoacetyl)anisole;m-Methoxyphenacyl bromide;a-Bromo-m-methoxyacetophenone; |
| EINECS: | 225-666-1 |
| Density: | 1.448 g/cm3 |
| Melting Point: | 60-62 °C(lit.) |
| Boiling Point: | 278.1 °C at 760 mmHg |
| Flash Point: | 122 °C |
| Appearance: | WHITE TO SLIGHTLY YELLOW-GREEN CRYST. POWDER |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-36/37-22 |
| Safety: | 26-27-28-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 26.30000 |
| LogP: | 2.27280 |
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| Conditions | Yield |
|---|---|
| With phenyltrimethylammonium tribromide In tetrahydrofuran at 20℃; for 1h; | 100% |
| With bromine In chloroform at 20℃; for 24h; | 100% |
| With bromine In chloroform at 20℃; for 4h; | 97% |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1.1: sulfuric acid; nitric acid / 0.33 h / -10 - -5 °C 2.1: hydrogenchloride; iron / water / Reflux 3.1: sulfuric acid / water / 0.5 h / 45 - 50 °C 3.2: 0.5 h / 0 - 5 °C 3.3: 2 h / 90 °C 4.1: 50 - 60 °C 5.1: N-Bromosuccinimide / ethyl acetate / 3 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 4 steps 1.1: hydrogenchloride; iron / water / Reflux 2.1: sulfuric acid / water / 0.5 h / 45 - 50 °C 2.2: 0.5 h / 0 - 5 °C 2.3: 2 h / 90 °C 3.1: 50 - 60 °C 4.1: N-Bromosuccinimide / ethyl acetate / 3 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1.1: sulfuric acid / water / 0.5 h / 45 - 50 °C 1.2: 0.5 h / 0 - 5 °C 1.3: 2 h / 90 °C 2.1: 50 - 60 °C 3.1: N-Bromosuccinimide / ethyl acetate / 3 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| With caesium carbonate In N,N-dimethyl-formamide at 100℃; for 8h; Reflux; | 100% |
- 1414942-27-0
1-[3-(2-pyridyl)-2-pyridyl]piperazine
- 5000-65-7
2-bromo-3'-methoxyacetophenone
- 1414942-20-3
1-(3-methoxyphenyl)-2-[4-[3-(2-pyridyl)-2-pyridyl]piperazin-1-yl]ethanone
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetonitrile Reflux; | 100% |
| With potassium carbonate In acetonitrile Reflux; | 100% |
- 5000-65-7
2-bromo-3'-methoxyacetophenone
- 10387-40-3
potassium thioacetate
- 175657-38-2
2-(acetylsulfanyl)-1-(3-methoxyphenyl)ethan-1-one
| Conditions | Yield |
|---|---|
| In ethanol; acetone at 20℃; for 2h; | 100% |
- 63468-90-6
phenylglyoxylic acid potassium salt
- 5000-65-7
2-bromo-3'-methoxyacetophenone
| Conditions | Yield |
|---|---|
| In dimethyl sulfoxide at 20℃; for 0.5h; Inert atmosphere; Schlenk technique; | 100% |
| Conditions | Yield |
|---|---|
| In tetrahydrofuran for 0.5h; Reflux; | 99% |
| In acetonitrile at 45℃; Kinetics; pyridinolysis; | |
| In acetone at 20℃; for 5h; Inert atmosphere; |
| Conditions | Yield |
|---|---|
| With potassium phosphate In dichloromethane at 45℃; for 16h; Inert atmosphere; | 98% |
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Specification
The 2-Bromo-3'-methoxyacetophenone is an organic compound with the formula C9H9BrO2. The IUPAC name of this chemical is 2-bromo-1-(3-methoxyphenyl)ethanone. With the CAS registry number 5000-65-7, it is also named as Ethanone, 2-bromo-1-(3-methoxyphenyl)-. The product's categories are Aromatic Halides (substituted); Analytical Chemistry; Carboxyl Group Labeling Reagents for HPLC; HPLC Labeling Reagents; UV Detection (HPLC Labeling Reagents). Besides, it is a white to slightly yellow-green cryst, which should be stored in a cool,dry place at temperature of 0 - 6 °C.
Physical properties about 2-Bromo-3'-methoxyacetophenone are: (1)ACD/LogP: 2.37; (2)ACD/LogD (pH 5.5): 2.37; (3)ACD/LogD (pH 7.4): 2.37; (4)ACD/BCF (pH 5.5): 36.97; (5)ACD/BCF (pH 7.4): 36.97; (6)ACD/KOC (pH 5.5): 461.17; (7)ACD/KOC (pH 7.4): 461.17; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 26.3 Å2; (11)Index of Refraction: 1.554; (12)Molar Refractivity: 50.69 cm3; (13)Molar Volume: 158.1 cm3; (14)Polarizability: 20.09×10-24cm3; (15)Surface Tension: 41.4 dyne/cm; (16)Density: 1.448 g/cm3; (17)Flash Point: 122 °C; (18)Enthalpy of Vaporization: 51.67 kJ/mol; (19)Boiling Point: 278.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00434 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(3-methoxy-phenyl)-ethanone. This reaction will need reagentBr2, HCl and solvent acetic acid. The reaction temperature is 20 °C.
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Uses of 2-Bromo-3'-methoxyacetophenone: it can be used to produce 2-(3-methoxy-phenyl)-imidazo[1,2-a]pyrimidine by heating. It will need solvent 1,2-dimethoxy-ethane with reaction time of 48 hours. The yield is about 75%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed and can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes and respiratory system. After contact with skin, take off immediately all contaminated clothing, and wash immediately with plenty of ... (to be specified by the manufacturer). When you are using it, wear suitable 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)SMILES: BrCC(=O)c1cc(OC)ccc1
(2)InChI: InChI=1/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
(3)InChIKey: IOOHBIFQNQQUFI-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
(5)Std. InChIKey: IOOHBIFQNQQUFI-UHFFFAOYSA-N