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CAS No.: | 2142-63-4 |
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Name: | 3'-Bromoacetophenone |
Article Data: | 118 |
Molecular Structure: | |
Formula: | C8H7BrO |
Molecular Weight: | 199.047 |
Synonyms: | 3'-Bromo Acetophenone;1-Acetyl-3-bromobenzene;Ethanone, 1- (3-bromophenyl)-;m-Bromoacetophenone;Acetophenone, 3-bromo-;1-(3-bromophenyl)ethanone;Acetophenone, 3-bromo- (8CI); |
EINECS: | 218-396-0 |
Density: | 1.451 g/cm3 |
Melting Point: | 8-11 °C(lit.) |
Boiling Point: | 255.2 °C at 760 mmHg |
Flash Point: | 90.9 °C |
Solubility: | soluble in acetone and benzene |
Appearance: | Clear colourless to light yellow liquid |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36-24/25 |
PSA: | 17.07000 |
LogP: | 2.65170 |
1-(3-bromophenyl)ethanol
1-(3-Bromophenyl)ethanone
Conditions | Yield |
---|---|
With C53H46ClN3P2Ru; potassium tert-butylate; acetone at 56℃; under 750.075 Torr; for 0.166667h; Oppenauer Oxidation; | 98% |
With [(2-(benzoimidazol-2-yl)-6-(3,5-dimethylpyrazol-1-yl)pyridine)RuCl2(PPh3)]; potassium tert-butylate; acetone In methanol at 56℃; under 750.075 Torr; for 0.05h; Catalytic behavior; Oppenauer Oxidation; Inert atmosphere; | 97% |
With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; potassium tert-butylate; copper(I) triflate; 5-[(2S)-pyrrolidine-2-yl]-1H-tetrazole In N,N-dimethyl-formamide at 25℃; for 1h; Catalytic behavior; | 97% |
Conditions | Yield |
---|---|
With iron(II) chloride In ethanol at 80℃; for 6h; | 95% |
With manganese(II) bromide; water; lithium perchlorate; copper dichloride In acetonitrile at 60℃; for 8h; Wacker-Tsuji Olefin Oxidation; Sealed tube; Inert atmosphere; Electrochemical reaction; regioselective reaction; | 70% |
With dihydrogen peroxide In water; acetonitrile at 55℃; for 12h; Wacker Oxidation; | 66% |
Multi-step reaction with 2 steps 1: lithium aluminium tetrahydride; iron(III) chloride; hydrogen / tetrahydrofuran / 24 h / 23 °C 2: NADPH; 9-(2-mesityl)-10-methylacridinium perchlorate; oxygen; ketoreductase-P1-B12 / acetonitrile; water / 24 h / 23 °C / Irradiation; Enzymatic reaction View Scheme | |
With oxygen; potassium carbonate; isopropyl alcohol at 150℃; under 3000.3 Torr; for 6h; regioselective reaction; | 70.5 %Chromat. |
Conditions | Yield |
---|---|
With chloro(1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene)gold(I) In methanol; water at 110℃; for 6h; Schlenk technique; regioselective reaction; | 93% |
With chloro(1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene)gold(I); water In methanol at 110℃; for 6h; | 93% |
With tropylium tetrafluoroborate; water; acetic acid at 130℃; for 48h; Inert atmosphere; | 64% |
Conditions | Yield |
---|---|
With bromine fluoride In ethanol; chloroform at -40℃; for 0.0833333h; | 92% |
Stage #1: acetophenone With potassium bromate In methanol; water Stage #2: With sodium hydrogensulfite In methanol; water at 45℃; for 5h; Reagent/catalyst; | 87.5% |
With 1,3-di-n-butyl-1H-imidazol-3-ium tribromide at 20℃; for 0.166667h; Neat (no solvent); regioselective reaction; | 83% |
N-[1-(3-bromophenyl)ethylidene]hydroxyl amine
1-(3-Bromophenyl)ethanone
Conditions | Yield |
---|---|
With formic acid; silica gel for 0.05h; microwave irradiation; | 92% |
With oxygen In acetonitrile at 22 - 35℃; under 760.051 Torr; for 6h; Irradiation; | 100 %Chromat. |
With oxygen In acetonitrile under 760.051 Torr; for 48h; Irradiation; | 74 %Chromat. |
Conditions | Yield |
---|---|
Stage #1: methyllithium With copper(l) cyanide In diethyl ether at 0℃; for 0.0833333h; Inert atmosphere; Stage #2: m-bromobenzoic acid In diethyl ether at 0 - 20℃; for 15h; Inert atmosphere; | 92% |
Conditions | Yield |
---|---|
With 1,10-Phenanthroline; water; palladium diacetate at 100℃; under 760.051 Torr; for 6h; | 88% |
1-(3-bromophenyl)ethanol
A
(R)-1-(3-bromophenyl)ethanol
B
1-(3-Bromophenyl)ethanone
C
(S)-1-(3-bromophenyl)ethan-1-ol
Conditions | Yield |
---|---|
With Arthrobacter atrocyaneus In N,N-dimethyl-formamide at 32℃; for 72h; Microbiological reaction; enantioselective reaction; | A n/a B n/a C 86% |
Stage #1: 1-(3-bromophenyl)ethanol With C32H40MnN2O6(1+)*Cl(1-) In dichloromethane; water for 0.0833333h; Resolution of racemate; Stage #2: With [bis(acetoxy)iodo]benzene; tetraethylammonium bromide In dichloromethane; water at 0℃; for 0.5h; Overall yield = 40 %; Optical yield = 88 %ee; enantioselective reaction; |
1-(3-bromophenyl)ethanamine
1-(3-Bromophenyl)ethanone
Conditions | Yield |
---|---|
With 4-phenylnaphthalene-1,2-dione In acetonitrile at 80℃; for 36h; | 85% |
2-(3-bromophenyl)-2-propanol
1-(3-Bromophenyl)ethanone
Conditions | Yield |
---|---|
With bismuth(lll) trifluoromethanesulfonate; dipotassium peroxodisulfate; silver nitrate In water at 30℃; for 24h; Inert atmosphere; Green chemistry; | 79% |
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The 3'-Bromoacetophenone, with the CAS registry number 2142-63-4, is also known as m-Bromoacetophenone. It belongs to the product categories of Carbonyl Compounds; Halides; Aromatic Acetophenones & Derivatives (substituted); Benzene series; API intermediates; Adehydes, Acetals & Ketones; Bromine Compounds; Acetophenone series; Building Blocks; C7 to C8; Chemical Synthesis; Ketones; Organic Building Blocks. Its EINECS number is 218-396-0. This chemical's molecular formula is C8H7BrO and molecular weight is 199.05. What's more, its systematic name is 1-(3-Bromophenyl)ethanone. This chemical should be sealed and stored in a cool and dry place. Moreover, it should be protected from oxides. It is used as synthetic material of organic chemical.
Physical properties of 3'-Bromoacetophenone are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.47; (4)ACD/LogD (pH 7.4): 2.47; (5)ACD/BCF (pH 5.5): 44.38; (6)ACD/BCF (pH 7.4): 44.38; (7)ACD/KOC (pH 5.5): 525.63; (8)ACD/KOC (pH 7.4): 525.63; (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: 1.554; (14)Molar Refractivity: 43.971 cm3; (15)Molar Volume: 137.149 cm3; (16)Polarizability: 17.431×10-24cm3; (17)Surface Tension: 39.1 dyne/cm; (18)Density: 1.451 g/cm3; (19)Flash Point: 90.945 °C; (20)Enthalpy of Vaporization: 49.266 kJ/mol; (21)Boiling Point: 255.203 °C at 760 mmHg; (22)Vapour Pressure: 0.02 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(3-bromo-phenyl)-ethanol at the ambient temperature. This reaction will need reagent CrO3-"wet-Alumina" and solvent hexane with the reaction time of 24 hours. The yield is about 96%.
Uses of 3'-Bromoacetophenone: it can be used to produce 1-(3-bromo-phenyl)-3-pyridin-2-yl-propenone by heating. The reaction time is 25 min. The yield is about 64%.
When you are using this chemical, please be cautious about it as the following:
This chemical 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. When using it, you need wear suitable protective clothing and you must avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(Br)ccc1)C
(2)Std. InChI: InChI=1S/C8H7BrO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
(3)Std. InChIKey: JYAQYXOVOHJRCS-UHFFFAOYSA-N