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Cas Database |
| Name |
4-Bromoanisole |
EINECS | 203-252-1 |
| CAS No. | 104-92-7 | Density | 1.443 g/cm3 |
| PSA | 9.23000 | LogP | 2.45770 |
| Solubility | immiscible | Melting Point |
9-10 °C(lit.) |
| Formula | C7H7BrO | Boiling Point | 222.999 °C at 760 mmHg |
| Molecular Weight | 187.036 | Flash Point | 96.648 °C |
| Transport Information | N/A | Appearance | colourless liquid |
| Safety | 23-24/25 | Risk Codes | N/A |
| Molecular Structure |
|
Hazard Symbols |
 Xn
|
| Synonyms |
4-Methoxyphenyl bromide;1-bromo-4-methoxy-benzene;1-Bromo-4-methoxybenzene;p-Bromanisole;p-Methoxyphenyl bromide;Anisyl bromide;4-Methoxy-1-bromobenzene;Benzene, 1-bromo-4-methoxy-;p-Bromophenyl methyl ether;4-Methoxybromobenzene;p-Bromoanisole;Anisole, p-bromo-;p-Anisyl bromide;p-Methoxybromobenzene;4-bromomethoxybenzene;4-Bromo Anisole;p-bromoanisole（4-bromoanisole）; |
Article Data | 304 |
4-Bromoanisole Synthetic route
| Conditions | Yield |
|---|---|
| With benzyltriphenylphosphonium peroxodisulfate; potassium bromide In acetonitrile for 3.5h; Heating; | 100% |
| With Selectfluor; sodium bromide In acetonitrile at 20℃; for 21h; | 100% |
| With bis[1-methyl-3-(3-sulfopropyl)imidazolium] hexafluorotitanate; dihydrogen peroxide; sodium bromide In water at 25℃; for 3h; Reagent/catalyst; Concentration; Solvent; Temperature; Green chemistry; | 100% |
| Conditions | Yield |
|---|---|
| With N,N'-dimethylimidazolium-2-carboxylate In acetonitrile at 160℃; for 2h; Microwave irradiation; Green chemistry; | 100% |
| With layered double hydroxide - supported L-methionine at 180℃; for 6h; Autoclave; chemoselective reaction; | 95% |
| With magnesium oxide In N,N-dimethyl-formamide at 170℃; for 0.5h; Microwave irradiation; Green chemistry; | 95% |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide In dichloromethane at 20℃; for 0.166667h; | 100% |
| With N-Bromosuccinimide In acetonitrile at 80℃; for 12h; | 96% |
| With tetrabutylammomium bromide; copper(ll) bromide In water at 100℃; Sealed tube; | 85% |
| With N-Bromosuccinimide In acetonitrile at 81℃; for 1.5h; | 82% |
| With 1,10-Phenanthroline; oxygen; potassium bromide; copper(ll) bromide In N,N-dimethyl-formamide at 130℃; for 20h; | 70% |
- 19231-06-2
4,4'-dimethoxy-diphenyliodonium bromide
- 104-92-7
1-bromo-4-methoxy-benzene
| Conditions | Yield |
|---|---|
| In benzene-d6 at 120℃; for 5h; Sealed tube; | 100% |
| Conditions | Yield |
|---|---|
| With lithium bromide monohydrate; [bis(acetoxy)iodo]benzene In 2,2,2-trifluoroethanol at 20℃; for 0.166667h; regiospecific reaction; | 100% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In diethyl ether; acetone | 99.5% |
| Stage #1: 4-bromo-phenol With potassium carbonate In acetone for 0.25h; Stage #2: dimethyl sulfate In acetone for 12h; Reflux; | 95% |
| With aluminum oxide; potassium hydroxide for 6h; microwave irradiation; | 87% |
| With sodium hydroxide In diethyl ether for 2h; Heating; | 59% |
- 100-66-3
methoxybenzene
A
- 104-92-7
1-bromo-4-methoxy-benzene
B
- 578-57-4
2-bromoanisole
C
- 21702-84-1
2,4-dibromoanisole
| Conditions | Yield |
|---|---|
| With bromine; tetramethylammonium bromide In liquid sulphur dioxide at -23℃; Rate constant; Product distribution; Thermodynamic data; in H2O at 25 deg C, NaBr, HClO4; ΔH (excit), -ΔS (excit); | A 98.99% B 0.56% C 0.43% |
| With (CH3)4Br In liquid sulphur dioxide at -23℃; Kinetics; Thermodynamic data; Product distribution; ΔH(excit.); ΔS(excit.); | A 98.99% B 0.56% C 0.43% |
| With (CH3)4Br In liquid sulphur dioxide at -23℃; | A 98.99% B 0.56% C 0.43% |
| Conditions | Yield |
|---|---|
| With potassium phosphate; tetrabuthylammonium tribromide In acetonitrile at 100℃; for 16h; | 98% |
| With 2,2'-azobis(isobutyronitrile); Bromotrichloromethane; 2,2’-disulfanediyldipyridine-1-oxide 2.) 100 deg C; Yield given. Multistep reaction; | |
| With potassium phosphate; tetra-N-butylammonium tribromide In acetonitrile at 100℃; for 16h; |
| Conditions | Yield |
|---|---|
| In methanol for 0.4h; Methylation; | 98% |
| Conditions | Yield |
|---|---|
| With sodium chlorite; silica gel; manganese(III) acetylacetonate; sodium bromide In dichloromethane at 25℃; for 2h; | A 97% B 3% |
| With tetraethylammonium chloride; tetraethylammonium bromide Product distribution; 1.) CH2Cl2, RT, 1 h, electrolysis, 2.) CH2Cl2, RT, 24 h; other halogenating agents; other benzene derivatives and olefins; |
4-Bromoanisole Consensus Reports
4-Bromoanisole Specification
The p-Bromoanisole, with its CAS registry number 104-92-7, has the IUPAC name of 1-bromo-4-methoxybenzene. For being a kind of colourless liquid, it is soluble in ethanol, diethyl ehter and chloroform while insoluble in water. Besides, it is stable chemically but incompatible with strong oxidizing agents, with its product categories including Aromatic Ethers; AnisoleSeries; Anisole; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds.
The characteristics of this chemical are as below: (1)ACD/LogP: 3.08; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.084; (4)ACD/LogD (pH 7.4): 3.084; (5)ACD/BCF (pH 5.5): 129.856; (6)ACD/BCF (pH 7.4): 129.856; (7)ACD/KOC (pH 5.5): 1133.508; (8)ACD/KOC (pH 7.4): 1133.508; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23; (13)Index of Refraction: 1.539; (14)Molar Refractivity: 40.622 cm3; (15)Molar Volume: 129.621 cm3; (16)Polarizability: 16.104×10-24 cm3; (17)Surface Tension: 34.63 dyne/cm; (18)Density: 1.443 g/cm3; (19)Flash Point: 96.648 °C; (20)Enthalpy of Vaporization: 44.078 kJ/mol; (21)Boiling Point: 222.999 °C at 760 mmHg; (22)Vapour Pressure: 0.147 mmHg at 25°C; (23)Exact Mass: 185.968027; (24)MonoIsotopic Mass: 185.968027; (25)Topological Polar Surface Area: 9.2; (26)Heavy Atom Count: 9; (27)Complexity: 77.
The production method of this chemical: 4-Methoxybenzenediazonium o-benzenedisulfonimide could react to produce p-Bromoanisole. This reaction could happen in the presence of the reagent of tetrabutylammonium bromide and the solvent of acetonitrile. And it requires the reaction time of 45 min and the reaction temp. of 60 ℃.
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Use of this chemical: p-Bromoanisole could react with N,N-dimethyl-formamide and benzylamine to produce 4-methoxy-benzoic acid benzylamide. This reaction could happen in the presence of the reagent of imidazole, KO-t-Bu, and 1,1'-bis(diphenylphosphino)ferrocene and the catalytic agent of Pd(OAc)2.
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When comes to its usage, it is widely applied in many ways. It could be used as the raw material of spice and dyes, and also as the intermediate in organic synthesis and pharmaceutics; Then this chemical could also be used as the solvent.
If you are dealing with this chemical, you should be cautious. For being a kind of harmful chemical which may cause damage to health, you should avoid contacting with skin and eyes. And then do not breathe gas/fumes/vapour/spray (appropriate wording to be specified by the manufacturer).
Additionally, you could obtain the molecular structure by converting the following datas:
(1)Canonical SMILES: COC1=CC=C(C=C1)Br
(2)InChI: InChI=1S/C7H7BrO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
(3)InChIKey: QJPJQTDYNZXKQF-UHFFFAOYSA-N
Below are the toxicity information of this chemical:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1186mg/kg (1186mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979. | |
| mouse | LD50 | oral | 2200mg/kg (2200mg/kg) | Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(12), Pg. 19, 1979. |
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