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| CAS No.: | 1878-68-8 |
|---|---|
| Name: | 4-Bromophenylacetic acid |
| Molecular Structure: | |
|
|
|
| Formula: | C8H7BrO2 |
| Molecular Weight: | 215.046 |
| Synonyms: | Aceticacid, (p-bromophenyl)- (7CI,8CI);(4-Bromophenyl)acetic acid;(p-Bromophenyl)acetic acid;2-(4-Bromophenyl)acetic acid;4-Bromobenzeneaceticacid;NSC 14358; |
| EINECS: | 217-523-7 |
| Density: | 1.616 g/cm3 |
| Melting Point: | 114-117 °C(lit.) |
| Boiling Point: | 326 °C at 760 mmHg |
| Flash Point: | 151 °C |
| Solubility: | slightly soluble in water |
| Appearance: | white solid |
| Hazard Symbols: |
 Xn, Xi
|
| Risk Codes: | 22-36/37/38 |
| Safety: | 37/39-26 |
| PSA: | 37.30000 |
| LogP: | 2.07620 |
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- 240444-70-62,3,5,6-Tetrafluor-4-(methoxymethyl)benzyl-2,2-dimethyl-3-(prop-1-en-1-yl)cyclopropancarboxylat
| Conditions | Yield |
|---|---|
| With phosphonic Acid; methanesulfonic acid; sodium iodide In water at 95℃; for 72h; Inert atmosphere; | 98.7% |
- 41841-16-1
(4-bromo-phenyl)-acetic acid methyl ester
- 1878-68-8
2-(4-bromophenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With sodium hydroxide for 2h; Heating; | 93% |
| With sodium hydroxide In tetrahydrofuran; methanol; water at 23℃; for 12h; |
- 201230-82-2
carbon monoxide
- 589-15-1
1-bromomethyl-4-bromobenzene
- 1878-68-8
2-(4-bromophenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With chloro(1,5-cyclooctadiene)rhodium(I) dimer; potassium iodide In formic acid at 60℃; under 760 Torr; for 18h; Carbonylation; | 93% |
| With cobalt(II) pyridine-2-carboxylate; palladium diacetate; sodium hydroxide In methanol at 180℃; under 11251.1 Torr; for 6h; Autoclave; | 93% |
- 14062-25-0
Ethyl 4-bromophenylacetate
- 1878-68-8
2-(4-bromophenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With water; sodium hydroxide In 1,4-dioxane at 60℃; for 2h; pH=10 - 14; | 93% |
- 124-38-9
carbon dioxide
- 57477-93-7
hydrazone of p-bromobenzaldehyde
- 1878-68-8
2-(4-bromophenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With 1,1'-bis-(diphenylphosphino)ferrocene; [ruthenium(II)(η6-1-methyl-4-isopropyl-benzene)(chloride)(μ-chloride)]2; caesium carbonate; cesium fluoride In N,N-dimethyl-formamide at 80℃; under 760.051 Torr; for 24h; chemoselective reaction; | 88% |
| Conditions | Yield |
|---|---|
| With cobalt(II) pyridine-2-carboxylate; palladium diacetate; sodium hydroxide In methanol at 180℃; under 11251.1 Torr; for 6h; Autoclave; | 88% |
- 1878-68-8
2-(4-bromophenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With bismuth(III) chloride; water In acetonitrile at 50℃; for 1h; | 85% |
| Conditions | Yield |
|---|---|
| With Oxone; iodine In 1,2-dimethoxyethane; water at 20℃; for 4h; regioselective reaction; | 83% |
| With D-glucose; oxygen In aq. phosphate buffer at 30℃; for 10h; pH=8; Green chemistry; Enzymatic reaction; regioselective reaction; | 71% |
- 201230-82-2
carbon monoxide
- 589-15-1
1-bromomethyl-4-bromobenzene
A
- 106-38-7
para-bromotoluene
B
- 1878-68-8
2-(4-bromophenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With palladium hydroxide, 20 wt% on carbon; tetrabutylammomium bromide; water In tetrahydrofuran at 110℃; under 7500.75 Torr; for 4h; Sealed tube; Autoclave; | A 9 %Chromat. B 82% |
- 1878-68-8
2-(4-bromophenyl)-acetic acid
| Conditions | Yield |
|---|---|
| With boron trifluoride diethyl etherate; water In 1,4-dioxane at 175℃; for 0.5h; Microwave irradiation; Green chemistry; | 78% |
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Specification
The IUPAC name of this chemical is 2-(4-bromophenyl)acetic acid. With the CAS registry number 1878-68-8, it is also named as Acide p-bromophenylacetique. The product's categories are Phenylacetic acid series; Fine Chemical & Intermediates; Bromides; Carboxes; Acids and Derivatives; Aromatic Phenylacetic Acids and Derivatives; Aromatics Compounds; Aromatics; Carbonyl Compounds; Carboxylic Acids. It is white solid slightly which is soluble in water. Additionally, 4-Bromophenylacetic acid should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.93; (4)ACD/LogD (pH 7.4): -0.84; (5)ACD/BCF (pH 5.5): 1.41; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.39; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2 ; (12)Index of Refraction: 1.592; (13)Molar Refractivity: 45.05 cm3; (14)Molar Volume: 133 cm3; (15)Polarizability: 17.86×10-24 cm3; (16)Surface Tension: 51.3 dyne/cm; (17)Enthalpy of Vaporization: 59.98 kJ/mol; (18)Vapour Pressure: 9.03E-05 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Exact Mass: 213.962942; (21)MonoIsotopic Mass: 213.962942; (22)Topological Polar Surface Area: 37.3; (23)Heavy Atom Count: 11; (24)Complexity: 139.
Preparation of 4-Bromophenylacetic acid: It can be obtained by 1-bromo-4-bromomethyl-benzene and carbon monoxide. This reaction needs reagent [RhCl(1,5-cyclooctadiene)]2 and KI and solvent formic acid at temperature of 60 °C and pressure of 760. The reaction time is 18 hours. The yield is 93 %.
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Uses of 4-Bromophenylacetic acid: It can react with phthalic acid anhydride to get 3-(4-bromo-benzylidene)-3H-isobenzofuran-1-one. This reaction needs reagent NaOAc at temperature of 230 - 240 °C. The reaction time is 3 hours. The yield is 82 %.
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When you are using this chemical, please be cautious about it as the following:
It is iarmful if swallowed and irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1ccc(cc1)CC(=O)O
2. InChI:InChI=1/C8H7BrO2/c9-7-3-1-6(2-4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
3. InChIKey:QOWSWEBLNVACCL-UHFFFAOYAS
The following are the toxicity data which has been tested.
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1050mg/kg (1050mg/kg) | Farmaco, Edizione Scientifica. Vol. 13, Pg. 286, 1958. |