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Cas Database |
| Name |
2-Bromo-4'-methoxyacetophenone |
EINECS | 220-118-8 |
| CAS No. | 2632-13-5 | Density | 1.448 g/cm3 |
| PSA | 26.30000 | LogP | 2.27280 |
| Solubility | It is soluble in DMSO, water (partly miscible), most organic solvents, and methanol. | Melting Point |
69-72 °C |
| Formula | C9H9BrO2 | Boiling Point | 306.7 °C at 760 mmHg |
| Molecular Weight | 229.073 | Flash Point | 139.3 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | off-white to light brown crystals |
| Safety | 26-27-28-36/37/39-45-37/39 | Risk Codes | 34-36/37-36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 C, Xi
|
| Synonyms |
2-Bromo-1-(4-methoxyphenyl)-1-ethanone;2-Bromo-p-methoxyacetophenone;4'-Methoxy-2-bromoacetophenone;Bromomethylp-methoxyphenyl ketone;p-Methoxyphenacyl bromide;a-Bromo-4'-methoxyacetophenone;w-Bromo-4'-methoxyacetophenone; |
Article Data | 160 |
2-Bromo-4'-methoxyacetophenone Synthetic route
| Conditions | Yield |
|---|---|
| With bromine In 1,4-dioxane; diethyl ether for 0.5h; Ambient temperature; | 100% |
| With N-Bromosuccinimide; toluene-4-sulfonic acid In chloroform at 20℃; for 12h; | 98.7% |
| With bis(dimethylacetamide)hydrogen tribromide In methanol at 20 - 45℃; for 0.25h; | 96% |
- 33675-41-1
1-bromo-2-(4-methoxyphenyl)acetylene
- 2632-13-5
2-Bromo-4'-methoxyacetophenone
| Conditions | Yield |
|---|---|
| With tetrafluoroboric acid; water In 2,2,2-trifluoroethanol at 80℃; for 2h; | 93% |
| With indium(III) triflate; water In acetic acid at 100℃; Sealed tube; | 92% |
| With cerium(IV) sulphate; sulfuric acid; water In dichloromethane at 80℃; for 12h; Sealed tube; regioselective reaction; | 90% |
| Conditions | Yield |
|---|---|
| With N,N'-ethylenethiourea; 1,3-dibromo-5,5-dimethylhydantoin; water In acetone at 45℃; | 87% |
| Stage #1: 4-methoxyphenylacetylen With methanol; gold(III) chloride; silver(I) triflimide In 1,4-dioxane at 45℃; Stage #2: With N-Bromosuccinimide In 1,4-dioxane regioselective reaction; | 75% |
| Multi-step reaction with 2 steps 1: diethyl ether / Umsetzen der entstandenen Magnesiumverbindung mit Bromcyan 2: sulfuric acid View Scheme | |
| Multi-step reaction with 2 steps 1: N-Bromosuccinimide; silver nitrate / acetone / 20 °C 2: water; 2-(dicyclohexylphosphino)-2',4',6'-triisopropylbiphenyl Au bis(trifluoromethylsulfonyl)imide / 1,2-dichloro-ethane / 14 h / 20 °C View Scheme |
- 13664-92-1
2,2-dibromo-1-(4-methoxyphenyl)ethanone
- 2632-13-5
2-Bromo-4'-methoxyacetophenone
| Conditions | Yield |
|---|---|
| With tris(2,2'-bipyridyl)ruthenium dichloride; 1,5-dimethoxynaphthalene; ascorbic acid In methanol; water for 2h; Inert atmosphere; Irradiation; | 70% |
| Conditions | Yield |
|---|---|
| With ferric(III) bromide; oxygen; toluene-4-sulfonic acid; potassium bromide In tert-butyl methyl ether at 20℃; Irradiation; Green chemistry; | 65% |
| With dipotassium peroxodisulfate; potassium bromide In water at 60℃; for 12h; Green chemistry; | 24% |
| Multi-step reaction with 2 steps 1: N-Bromosuccinimide / acetonitrile; water / 4 h / 25 - 30 °C 2: 2-iodo-3,4,5,6-tetramethylbenzoic acid; oxone / acetonitrile; water / 10 h / 25 - 30 °C View Scheme | |
| With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione; water In acetone at 70℃; for 0.138833h; |
- 100-06-1
1-(4-methoxyphenyl)ethanone
A
- 13664-92-1
2,2-dibromo-1-(4-methoxyphenyl)ethanone
B
- 2632-13-5
2-Bromo-4'-methoxyacetophenone
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; silica gel In methanol for 0.216667h; Reflux; chemoselective reaction; | A n/a B 64% |
| With 1-methyl-3-(4-sulfonylbutyl)-1H-imidazol-3-ium trifluoromethanesulfonate; N-Bromosuccinimide at 55℃; for 0.333333h; Green chemistry; | A 20% B 62% |
| With potassium permanganate; hydrogen bromide In acetonitrile at 60℃; | A 6% B 56% |
- 14181-83-0
4-methoxy-α-bromoacetophenone oxime
- 2632-13-5
2-Bromo-4'-methoxyacetophenone
| Conditions | Yield |
|---|---|
| With oxygen; sodium nitrite In dichloromethane; water at 25℃; under 760.051 Torr; for 6h; Sealed system; | 52% |
- 36881-00-2
2-(4-methoxyphenyl)-2-methyI-1,3-dioxolane
A
- 4366-28-3
2-bromomethyl-2-(4-methoxyphenyl)-1,3-dioxolane
B
- 2632-13-5
2-Bromo-4'-methoxyacetophenone
| Conditions | Yield |
|---|---|
| With phenyltrimethylammonium tribromide In tetrahydrofuran at 25℃; for 2.15h; | A 50% B 50 % Chromat. |
- 33675-41-1
1-bromo-2-(4-methoxyphenyl)acetylene
- 64-19-7
acetic acid
- 2632-13-5
2-Bromo-4'-methoxyacetophenone
| Conditions | Yield |
|---|---|
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With carbon disulfide; aluminium trichloride |
2-Bromo-4'-methoxyacetophenone Specification
The IUPAC name of 2-Bromo-4'-methoxyacetophenone is 2-bromo-1-(4-methoxyphenyl)ethanone. With the CAS registry number 2632-13-5 and EINECS 220-118-8, it is also named as Ethanone, 2-bromo-1-(4-methoxyphenyl)-. The product's categories are Protection & Derivatization Reagents (for Synthesis); Synthetic Organic Chemistry. It is off-white to light brown crystals which should be sealed in the container and stored in the cool and dry place with the temperature of 2-8 °C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.27; (4)ACD/LogD (pH 7.4): 2.27; (5)ACD/BCF (pH 5.5): 31.02; (6)ACD/BCF (pH 7.4): 31.02; (7)ACD/KOC (pH 5.5): 406.72; (8)ACD/KOC (pH 7.4): 406.72; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.554; (14)Molar Refractivity: 50.69 cm3; (15)Molar Volume: 158.1 cm3; (16)Surface Tension: 41.4 dyne/cm; (17)Enthalpy of Vaporization: 54.72 kJ/mol; (18)Vapour Pressure: 0.00076 mmHg at 25°C; (19)Rotatable Bond Count: 3; (20)Tautomer Count: 2; (21)Exact Mass: 227.978592; (22)MonoIsotopic Mass: 227.978592; (23)Topological Polar Surface Area: 26.3; (24)Heavy Atom Count: 12; (25)Complexity: 151.
Preparation of 2-Bromo-4'-methoxyacetophenone: It can be obtained by 1-(4-methoxy-phenyl)-ethanone. This reaction needs reagent hexamethylenetetramine / Br2 complex Al2O3 by microwave irradiation. The reaction time is 6 min. The yield is 73%.
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Uses of 2-Bromo-4'-methoxyacetophenone: It is used as raw material in organic synthesis. It also can react with 1,5-dimethyl-1H-pyrrole-2-carbothioic acid amide to get 2-(1,5-dimethyl-1H-pyrrol-2-yl)-4-(4-methoxy-phenyl)-thiazole. This reaction needs solvent acetonitrile by heating. The reaction time is 3 hours. The yield is 95%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. It is also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must 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 whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:BrCC(=O)c1ccc(OC)cc1
2. InChI:InChI=1/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3
3. InChIKey:XQJAHBHCLXUGEP-UHFFFAOYAF
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