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Basic Information
| CAS No.: | 586-76-5 |
|---|---|
| Name: | 4-Bromobenzoic acid |
| Article Data: | 548 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H5BrO2 |
| Molecular Weight: | 201.019 |
| Synonyms: | p-Carboxybromobenzene;4-Bromobenzene carboxylic acid;p-Bromobenzoicacid;p-Bromobenzenecarboxylic acid;Benzoic acid, 4-bromo-;4-09-00-01017 (Beilstein Handbook Reference);Benzoic acid, p-bromo-;p-Bromobenzoic acid; |
| EINECS: | 209-581-7 |
| Density: | 1.701 g/cm3 |
| Melting Point: | 252-254 °C(lit.) |
| Boiling Point: | 299.8 °C at 760 mmHg |
| Flash Point: | 135.1 °C |
| Solubility: | soluble in hot water |
| Appearance: | White to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-36/37/38-36-37/38 |
| Safety: | 26-36-24/25-22-37/39 |
| PSA: | 37.30000 |
| LogP: | 2.14730 |
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Synthetic route
Conditions
| Conditions | Yield |
|---|---|
| With sodium chromate(VI); sulfuric acid | 100% |
| With tert.-butylhydroperoxide; water at 20℃; for 14h; Inert atmosphere; | 99% |
| With sulfuric acid; ozone; acetic acid; manganese(II) acetate at 16℃; for 1.25h; Product distribution / selectivity; | 98% |
Conditions
| Conditions | Yield |
|---|---|
| With aluminum oxide; potassium hydroxide In toluene for 22h; Product distribution; Ambient temperature; | 100% |
| Stage #1: 4-methoxycarbonylphenyl bromide With sodium hydroxide In tetrahydrofuran; water at 20℃; Stage #2: With hydrogenchloride In water at 0℃; pH=2; | 100% |
| With iodine; aluminium In acetonitrile at 80℃; for 18h; | 99% |
- 113445-97-9
1-isocyanato-1-phenyl-2,2,2-trifluoroethyl 4-bromobenzoate
- 106-54-7
p-Chlorothiophenol
A
- 586-76-5
4-Bromobenzoic acid
B
- 118364-61-7
1-phenyl-1-(4-chlorophenylthio)-2,2,2-trifluoroethyl isocyanate
Conditions
| Conditions | Yield |
|---|---|
| In benzene 1.) 20 deg C, 12 h, 2.) reflux, 3 h; | A 100% B 87% |
...Expand
Conditions
| Conditions | Yield |
|---|---|
| With amphiphilic resin-supported phosphine-palladium; water; potassium carbonate at 25℃; under 760 Torr; for 12h; hydroxycarbonylation; | 100% |
| With water; potassium carbonate In acetonitrile at 100℃; under 3750.38 Torr; for 0.0161111h; | 93% |
| With water; palladium diacetate; potassium carbonate at 20℃; under 760.051 Torr; for 6h; | 91% |
- 99-90-1
para-bromoacetophenone
- 98-80-6
phenylboronic acid
A
- 92-91-1
biphenyl-4-acetaldehyde
B
- 586-76-5
4-Bromobenzoic acid
C
- 92-92-2
biphenyl-4-carboxylic acid
Conditions
| Conditions | Yield |
|---|---|
| Stage #1: para-bromoacetophenone; phenylboronic acid; immobilized 4-bromobenzoic acid With potassium carbonate In water; N,N-dimethyl-formamide Stage #2: With potassium hydroxide In ethanol; water | A 100% B 19% C 81% |
...Expand
Conditions
| Conditions | Yield |
|---|---|
| With magnesium In tetrahydrofuran at -78℃; for 0.5h; | 99% |
Conditions
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; di-tert-butyl peroxide; silica-supported selenamide In water; tert-butyl alcohol at 75℃; for 7h; | 99% |
| With 4H3N*4H(1+)*CuMo6O18(OH)6(4-); water; oxygen; sodium carbonate at 50℃; under 760.051 Torr; for 12h; | 99% |
| With sheep hemoglobin; oxygen In water at 20℃; under 760.051 Torr; for 150h; pH=7.0; Catalytic behavior; Darkness; Green chemistry; Enzymatic reaction; chemoselective reaction; | 99% |
- 24523-45-3, 41097-38-5
bis-(4-bromo-benzylidene)-hydrazine
- 586-76-5
4-Bromobenzoic acid
Conditions
| Conditions | Yield |
|---|---|
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 20h; Heating; | 99% |
| With [bis(acetoxy)iodo]benzene In tetrahydrofuran at 20℃; for 4h; Green chemistry; | 80% |
- 19350-68-6
p-bromobenzaldehyde tosylhydrazone
- 586-76-5
4-Bromobenzoic acid
Conditions
| Conditions | Yield |
|---|---|
| With silica-supported selenamide; dihydrogen peroxide In tetrahydrofuran at 55℃; for 42h; | 99% |
| With poly(diselanediyl-1,2-phenylene); dihydrogen peroxide In tetrahydrofuran for 10h; Heating; | 90% |
- 124-38-9
carbon dioxide
- 183677-71-6
2-(4-bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane
- 586-76-5
4-Bromobenzoic acid
Conditions
| Conditions | Yield |
|---|---|
| With potassium tert-butylate; copper(l) chloride; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride In tetrahydrofuran at 70℃; under 760.051 Torr; for 24h; | 99% |
| With (1,3-bis(2,6-diisopropyl-4-(morpholinomethyl)phenyl)imidazolidin-2-ylidene)copper(I) bromide; potassium tert-butylate In tetrahydrofuran under 760.051 Torr; for 24h; Inert atmosphere; Schlenk technique; Reflux; Green chemistry; | 94% |
| Stage #1: carbon dioxide; 2-(4-bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane With copper(l) iodide; 5,5-bis(4,5-dihydrooxazol-2-yl)nonane; cesium fluoride In N,N-dimethyl-formamide at 90℃; under 760.051 Torr; for 10h; Stage #2: With hydrogenchloride; water In N,N-dimethyl-formamide | 86% |
| Stage #1: carbon dioxide; 2-(4-bromophenyl)-5,5-dimethyl-1,3,2-dioxaborinane With potassium tert-butylate; silver(I) acetate; triphenylphosphine In 1,4-dioxane at 100℃; under 15201 Torr; for 8h; Inert atmosphere; Autoclave; Stage #2: With hydrogenchloride In tetrahydrofuran; water Inert atmosphere; | 71% |
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4-Bromobenzoic acid
Chemistry
Synonyms:4-bromo-Benzoic acid; p-Bromobenzoic acid; p-bromo-benzoic acid; 4-bromobenzoic acid.
MF: C7H5BrO2
MW: 201.02
EINECS: 209-581-7
4-BROMOBENZOIC ACID,its melting point is about 252-254 °C(lit.);density is 1,894 g/cm3 ,soluble in hot water.Appearance is white to light yellow crystal powder.4-BROMOBENZOIC ACID is soluble in ethanol, ethyl ether, acetone and hot water.
Following is the molecular structure of 4-BROMOBENZOIC ACID:
MF: C7H5BrO2
MW: 201.02
EINECS: 209-581-7
4-BROMOBENZOIC ACID,its melting point is about 252-254 °C(lit.);density is 1,894 g/cm3 ,soluble in hot water.Appearance is white to light yellow crystal powder.4-BROMOBENZOIC ACID is soluble in ethanol, ethyl ether, acetone and hot water.
Following is the molecular structure of 4-BROMOBENZOIC ACID:
Uses
4-BROMOBENZOIC ACID can be used in organic intermediates.
Toxicity Data With Reference
| 1. | orl-mus LD50:1059 mg/kg | GISAAA Gigiena i Sanitariya. 44 (12)(1979),19. | ||
| 2. | ipr-mus LD50:536 mg/kg | GISAAA Gigiena i Sanitariya. 44 (12)(1979),19. |
RTECS : DG4448050
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits toxic vapors of Br−.
Hazard Codes : Xn,Xi (Harmful,Irritant)
Risk Statements :
R22:Harmful if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements :
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36:Wear suitable protective clothing
S24/25: Avoid contact with skin and eyes
S22:Do not breathe dust
S37/39 :Wear suitable gloves and eye/face protection
Hazard Codes : Xn,Xi (Harmful,Irritant)
Risk Statements :
R22:Harmful if swallowed
R36/37/38:Irritating to eyes, respiratory system and skin
Safety Statements :
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S36:Wear suitable protective clothing
S24/25: Avoid contact with skin and eyes
S22:Do not breathe dust
S37/39 :Wear suitable gloves and eye/face protection
Specification
HANDLING and STORAGE about 4-BROMOBENZOIC ACID:
Handling:
Wash thoroughly after handling.
Remove contaminated clothing and wash before reuse.
Minimize dust generation and accumulation.
Avoid ingestion and inhalation.
Avoid contact with eyes, skin, and clothing.
Keep container tightly closed.Use with adequate ventilation.
Storage:Store in a tightly closed container. Store in a cool, dry,well-ventilated area away from incompatible substances.