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| CAS No.: | 610-94-6 |
|---|---|
| Name: | Methyl 2-bromobenzoate |
| Article Data: | 79 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7BrO2 |
| Molecular Weight: | 215.046 |
| Synonyms: | Benzoicacid, o-bromo-, methyl ester (6CI,7CI,8CI);2-Bromobenzoic acid methyl ester;Methyl o-bromobenzoate;NSC 7318; |
| EINECS: | 210-241-5 |
| Density: | 1.498 g/cm3 |
| Melting Point: | 252°C |
| Boiling Point: | 241 °C at 760 mmHg |
| Flash Point: | 99.6 °C |
| Solubility: | insoluble |
| Appearance: | Colorless or light yellow transparent liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 24/25 |
| PSA: | 26.30000 |
| LogP: | 2.23570 |
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| Conditions | Yield |
|---|---|
| With sulfuric acid Reflux; Inert atmosphere; | 99% |
| With sulfuric acid Reflux; | 99% |
| With sulfuric acid at 0℃; for 20.25h; Fischer-Speier Esterification; Reflux; | 96% |
| Conditions | Yield |
|---|---|
| With perchloric acid; sodium percarbonate; vanadia for 1.3h; Cooling; | 96% |
| With tert.-butylhydroperoxide; potassium carbonate In water at 60℃; for 6h; | 87% |
| With magnesium hydroxide; oxygen at 90℃; under 2250.23 Torr; for 8h; |
- 2142-69-0
2-bromophenyl methyl ketone
A
- 610-94-6
2-bromobenzoic acid methyl ester
B
- 1829-37-4
o-bromophenyl acetate
| Conditions | Yield |
|---|---|
| With hydrogenchloride In chloroform at 20℃; for 12h; Baeyer-Villiger oxidation; | A 7% B 91% |
- 88-65-3
2-bromobenzoic-acid
- 119-36-8
methyl salicylate
A
- 610-94-6
2-bromobenzoic acid methyl ester
B
- 69-72-7
salicylic acid
| Conditions | Yield |
|---|---|
| Stage #1: 2-bromobenzoic-acid With potassium carbonate In N,N-dimethyl acetamide at 110℃; for 0.5h; Stage #2: methyl salicylate at 110℃; for 24h; | A 91% B n/a |
| Conditions | Yield |
|---|---|
| With oxygen; potassium carbonate at 60℃; under 750.075 Torr; for 20h; | 86% |
| With potassium chloride; dihydrogen peroxide; C5H12CrMo6O25(3-)*3C16H36N(1+) In water at 65℃; for 36h; Schlenk technique; | 80% |
| With sodium hypochlorite; tetrabutylammomium bromide In ethyl acetate at 20℃; for 3.51667h; | 17% |
| With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione at 25℃; for 12h; Temperature; chemoselective reaction; | 24 %Chromat. |
- 67-56-1
methanol
- 201230-82-2
carbon monoxide
- 583-53-9
1,2-dibromobenzene
A
- 610-94-6
2-bromobenzoic acid methyl ester
B
- 131-11-3
phthalic acid dimethyl ester
C
- 88-99-3
benzene-1,2-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With tert-Amyl alcohol; sodium hydride; cobalt(II) acetate In tetrahydrofuran at 40℃; under 760 Torr; for 18h; Irradiation; | A 4% B 85% C 3% |
- 201230-82-2
carbon monoxide
- 583-53-9
1,2-dibromobenzene
A
- 610-94-6
2-bromobenzoic acid methyl ester
B
- 131-11-3
phthalic acid dimethyl ester
C
- 88-99-3
benzene-1,2-dicarboxylic acid
| Conditions | Yield |
|---|---|
| With methanol; tert-Amyl alcohol; sodium hydride; cobalt(II) acetate In tetrahydrofuran at 40℃; under 760 Torr; for 18h; Irradiation; | A 4% B 85% C 3% |
| Conditions | Yield |
|---|---|
| With sulfuric acid In methanol | 84% |
- 75-91-2
tert.-butylhydroperoxide
- 95-46-5
2-methylphenyl bromide
- 610-94-6
2-bromobenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| Stage #1: tert.-butylhydroperoxide; 2-methylphenyl bromide In water; dimethyl sulfoxide Stage #2: In water; dimethyl sulfoxide at 100℃; for 20h; Sealed tube; | 84% |
| With copper (II)-fluoride In water; dimethyl sulfoxide at 120℃; for 12h; Schlenk technique; Inert atmosphere; Green chemistry; | 25% |
| With ultrafine CuO particles dispersed on nitrogen-doped hollow carbon nanospheres In water; dimethyl sulfoxide at 100℃; for 20h; Sealed tube; | 86 %Chromat. |
- 52711-30-5
1-bromo-2-(methoxymethyl)benzene
- 610-94-6
2-bromobenzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With oxygen In water at 25℃; for 12h; Irradiation; Green chemistry; | 80% |
| With copper(II) choride dihydrate; oxygen; hydroquinone at 30℃; for 16h; Sealed tube; Irradiation; Green chemistry; | 41% |
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Specification
The IUPAC name of this chemical is Methyl 2-bromobenzoate. With the CAS registry number 610-94-6 and EINECS registry number 210-241-5, it is also named as Benzoicacid,2-bromo-,methyl ester. In addition, the molecular formula is C8H7BrO2 and the molecular weight is 215.04. It is a kind of clear light yellow liquid and belongs to the classes of Aromatic Esters; Acids & Esters; Bromine Compounds; C8 to C9; Carbonyl Compounds; Esters. And it should be stored in a airtight, cool and dry place.
Physical properties about this chemical are: (1)ACD/LogP: 2.55; (2)ACD/LogD (pH 5.5): 2.55; (3)ACD/LogD (pH 7.4): 2.55 ; (4)#H bond acceptors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 26.3 Å2; (7)Index of Refraction: 1.549; (8)Molar Refractivity: 45.71 cm3; (9)Molar Volume: 143.5 cm3; (10)Polarizability: 18.12 ×10-24cm3; (11)Surface Tension: 40.7 dyne/cm; (12)Density: 1.498 g/cm3; (13)Flash Point: 99.6 °C; (14)Enthalpy of Vaporization: 47.79 kJ/mol; (15)Boiling Point: 241 °C at 760 mmHg; (16)Vapour Pressure: 0.0368 mmHg at 25°C.
Preparation of Methyl 2-bromobenzoate: it can be prepared by 2-bromo-benzoic acid and methanol. This reaction will need catalyst sulfuric acid. The yield is about 80%.
Uses of Methyl 2-bromobenzoate: it can react with but-3-ynyl-benzene to get 2-(4-phenyl-but-1-ynyl)-benzoic acid methyl ester. This reaction will need reagents trans-bis(triphenylphosphine)palladium(II) chloride, triethylamine and CuI2. The reaction time is 12 hours at reaction temperature of 25 °C. The yield is about 80%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)c1ccccc1Br
(2)InChI: InChI=1/C8H7BrO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
(3)InChIKey: SWGQITQOBPXVRC-UHFFFAOYAT