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| CAS No.: | 2398-37-0 |
|---|---|
| Name: | 3-Bromoanisole |
| Article Data: | 22 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H7BrO |
| Molecular Weight: | 187.036 |
| Synonyms: | Anisole,m-bromo- (6CI,7CI,8CI);1-Bromo-3-methoxybenzene;3-Methoxy-1-bromobenzene;3-Methoxyphenyl bromide;NSC82293;m-Anisyl bromide;m-Bromoanisole;m-Methoxybromobenzene; |
| EINECS: | 219-264-5 |
| Density: | 1.442 g/cm3 |
| Melting Point: | 2 °C |
| Boiling Point: | 210.5 °C at 760 mmHg |
| Flash Point: | 93.3 °C |
| Solubility: | Miscible in methanol, benzene, hexane, toluene and dichloromethane. Practically insoluble in water. |
| Appearance: | colorless clear liquid |
| Hazard Symbols: |
 Xi
|
| Safety: | 23-24/25 |
| PSA: | 9.23000 |
| LogP: | 2.45770 |
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| Conditions | Yield |
|---|---|
| With potassium hydroxide In tetrahydrofuran for 16h; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 2h; | 92% |
| Conditions | Yield |
|---|---|
| Stage #1: 3-Bromophenol With potassium carbonate In acetone for 0.25h; Stage #2: dimethyl sulfate In acetone for 10h; Reflux; | 95% |
| With sodium hydroxide | |
| With sodium hydroxide |
| Conditions | Yield |
|---|---|
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In sulfolane at 220℃; for 0.166667h; | 95% |
| With 1,8-diazabicyclo[5.4.0]undec-7-ene In N,N-dimethyl-formamide at 220℃; for 0.166667h; Inert atmosphere; | 94% |
| Conditions | Yield |
|---|---|
| Stage #1: methanol With tetrabutyl-ammonium chloride; potassium hydroxide In cyclohexane at 55℃; for 0.0833333h; Stage #2: m-nitrobromobenzene In cyclohexane at 55 - 60℃; for 3h; Reagent/catalyst; | 83% |
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; potassium hydroxide In n-heptane at 20 - 50℃; for 3h; Reagent/catalyst; | 82% |
- 2398-37-0
3-methoxyphenyl bromide
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; copper In acetonitrile at 20℃; for 0.75h; Substitution; | 78% |
| With tetrabutylammomium bromide In acetonitrile at 60℃; for 0.75h; Substitution; | 72% |
| Conditions | Yield |
|---|---|
| Stage #1: methanol With sodium hydride In tert-butyl methyl ether; mineral oil at 20℃; for 0.25h; Inert atmosphere; Sealed tube; Stage #2: 3-bromophenyl(mesityl)iodonium bromide In tert-butyl methyl ether; mineral oil at 50℃; for 1h; Inert atmosphere; Sealed tube; chemoselective reaction; | 77% |
- 1464149-60-7
(2,4,6-trimethylphenyl)(3’-methoxyphenyl)iodonium triflate
- 2398-37-0
3-methoxyphenyl bromide
| Conditions | Yield |
|---|---|
| With copper(I) bromide In acetonitrile at 80℃; for 2h; | 64% |
| Conditions | Yield |
|---|---|
| Stage #1: m-Anisidine With Bromotrichloromethane; sodium nitrite In dichloromethane; water at 23℃; for 0.0833333h; Stage #2: With acetic acid In dichloromethane; water at 23℃; for 24h; Temperature; | 28% |
| With sulfuric acid; sodium nitrite anschliessend Erwaermen mit Kupfer(I)-bromid; | |
| With hydrogen bromide; sodium nitrite anschliessend Erwaermen mit Kupfer-Pulver; |
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Specification
1. Introduction of 3-Bromoanisole
3-Bromoanisole is also named as 1-Bromo-3-methoxybenzene; 3-Methoxy-1-bromobenzene; 3-Methoxybromobenzene; NSC 82293; m-Bromoanisole; m-Bromomethoxybenzene; m-Bromophenyl methyl ether; m-Methoxybromobenzene. 3-Bromoanisole is colorless clear liquid.
2. Properties of 3-Bromoanisole
Melting Point: 2 °C
Boiling Point: 210.5 °C at 760 mmHg
Flash Point: 93.3 °C
Index of Refraction: 1.539
Molar Refractivity: 40.62 cm3
Molar Volume: 129.6 cm3
Surface Tension: 34.6 dyne/cm
Enthalpy of Vaporization: 42.86 kJ/mol
Vapour Pressure: 0.278 mmHg at 25 °C
XLogP3: 3
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Exact Mass: 185.968027
MonoIsotopic Mass: 185.968027
Topological Polar Surface Area: 9.2
Heavy Atom Count: 9
3. Structure Descriptors of 3-Bromoanisole
Canonical SMILES: COC1=CC(=CC=C1)Br
InChI: InChI=1S/C7H7BrO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
InChIKey: PLDWAJLZAAHOGG-UHFFFAOYSA-N
4. Safety Information of 3-Bromoanisole
Hazard Codes: 
Xi
Safety Statements: 23-24/25
S23:Do not breathe vapour.
S24/25:Avoid contact with skin and eyes.
WGK Germany: 3
F: 8
Hazard Note: Irritant
TSCA: T
HS Code: 29093038
5. Use of 3-Bromoanisole
3-Bromoanisole is used in organic synthesis.
6. Preparation of 3-bromoanisole
Comprising methoxydenitrating 3-bromonitrobenzene in the presence of a phase-transfer catalyst (PTC), and the preparation of 3-bromonirtobenzene by the bromination of nitrobenzene with bromine in oleum. The methoxydenitration reagent in an alkali metal methoxide, which is selected from sodium methoxide and potassium methoxide. The amount of methoxide used is 1-1.5 mol per mol of 3-bromonitrobenzene. The alkali methoxide can be a pre-prepared solid or it can be prepared in situ, by the reaction of the corresponding alkali hydroxide and methanol. In the case when pre-prepared solid methoxide is used, the effective amount of alkali hydroxide is between 1.2-1.7 mol per mol of 3-bromonitrobenzebe. The reaction temperatures are between about 40 to 80° C., with preference to reaction temperatures of 50 to 55° C. In the case in which methoxide is prepared in situ, the effective amount of alkali hydroxide is between 2.2-2.4 mol per mol of 3-bromonitrobenzene. The reaction temperatures are between about 50 to 80° C. with preference to reaction temperatures of 55 to 65° C.