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| CAS No.: | 1878-91-7 |
|---|---|
| Name: | p-Bromophenoxyacetic acid |
| Article Data: | 50 |
| Molecular Structure: | |
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| Formula: | C8H7BrO3 |
| Molecular Weight: | 231.046 |
| Synonyms: | Aceticacid, (4-bromophenoxy)- (9CI);Acetic acid, (p-bromophenoxy)- (6CI,7CI,8CI);(4-Bromophenoxy)acetic acid;2-(4-Bromophenyl)-2-hydroxyacetic acid;NSC 65085;p-Bromophenoxyacetic acid; |
| EINECS: | 217-530-5 |
| Density: | 1.641 g/cm3 |
| Melting Point: | 149-153 °C(lit.) |
| Boiling Point: | 337.9 °C at 760 mmHg |
| Flash Point: | 158.2 °C |
| Appearance: | White or cream crystalline powder |
| Hazard Symbols: |
 Xi
|
| Safety: | 24/25 |
| PSA: | 46.53000 |
| LogP: | 1.91250 |
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| Conditions | Yield |
|---|---|
| With sodium hydroxide In water Reflux; | 95% |
| With sodium hydride In tetrahydrofuran for 12h; Heating; | |
| With sodium hydroxide Heating; |
| Conditions | Yield |
|---|---|
| With sodium hypochlorite; sodium bromide at 5 - 36℃; for 0.00666667h; | 94.3% |
| With bromine In tetrachloromethane for 12h; Heating; | 50% |
| With bromine; iodine; acetic acid |
- 1878-91-7
(4-bromophenoxy)acetic acid
| Conditions | Yield |
|---|---|
| With trifluoroacetic acid In dichloromethane; water at 20℃; for 66h; | 91% |
| With trifluoroacetic acid In dichloromethane at 20℃; for 3h; |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol at 35℃; for 1h; | 87% |
| With Alkaline; water at 15℃; Kinetics; ΔH(excit.), ΔS(excit.), velocity const., EA; also at 10 and 20 deg C; | |
| With lithium hydroxide monohydrate In methanol; water for 2h; Reflux; |
| Conditions | Yield |
|---|---|
| Stage #1: chloroacetic acid With sodium hydroxide In water Stage #2: 4-bromo-phenol With sodium hydroxide In ethanol; water at 105℃; for 5.33333h; | 85% |
| With sodium hydroxide; bentonite In water for 0.0833333h; microwave irradiation; | 78% |
| Stage #1: chloroacetic acid With sodium hydroxide Stage #2: 4-bromo-phenol With sodium hydroxide In ethanol; water at 105℃; for 5h; | 78% |
| Conditions | Yield |
|---|---|
| With sodium hydroxide In ethanol; water at 105℃; for 5h; | 78% |
| Stage #1: 4-bromo-phenol With sodium hydroxide In ethanol; water at 20℃; for 0.333333h; Stage #2: sodium monochloroacetic acid In ethanol; water at 102℃; for 5h; | 76% |
| Conditions | Yield |
|---|---|
| With lithium hydroxide monohydrate; water In tetrahydrofuran at 0 - 20℃; for 4h; | 73% |
| With potassium hydroxide | |
| With lithium hydroxide In tetrahydrofuran; water at 20℃; |
A
- 1878-91-7
(4-bromophenoxy)acetic acid
B
- 591-50-4
iodobenzene
C
- 106262-08-2
p-bromophenyl p-bromophenoxyacetate
D
- 106261-96-5
p-bromophenoxymethyl p-bromophenoxyacetate
| Conditions | Yield |
|---|---|
| at 200℃; for 0.5h; | A 21% B 65% C 8% D 49% |
| In various solvent(s) at 174℃; for 0.5h; Heating; | A n/a B n/a C 20% D 58% |
| Conditions | Yield |
|---|---|
| With carbon disulfide; bromine at 0℃; man destilliert den Schwefelkohlenstoff ab, kocht den Rueckstand mit Natronlauge und faellt mit Salzsaeure; |
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Specification
The CAS registry number of 4-Bromophenoxyacetic acid is 1878-91-7. Its EINECS registry number is 217-530-5. The IUPAC name is 2-(4-bromophenoxy)acetic acid. In addition, the molecular formula is C8H7BrO3 and the molecular weight is 231.04. It is also called aceticacid, 2-(4-bromophenoxy)-. What's more, it is a kind of white or cream crystalline powder and belongs to the classes of Drug Intermediates; Acetics acid and esters; Organic acids; Plant Growth Regulator; Auxins; Biochemistry; C8; Carbonyl Compounds; Carboxylic Acids. And it should be stored in sealed container, and placed in a cool and dry place. The storage place must stay away from oxidant.
Physical properties about this chemical are: (1)ACD/LogP: 2.37; (2)ACD/LogD (pH 5.5): -0.02; (3)ACD/LogD (pH 7.4): -1.27; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 1.88; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 3; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 3; (11)Polar Surface Area: 35.53 Å2; (12)Index of Refraction: 1.579; (13)Molar Refractivity: 46.81 cm3; (14)Molar Volume: 140.7 cm3; (15)Polarizability: 18.56 ×10-24cm3; (16)Surface Tension: 50.9 dyne/cm; (17)Density: 1.641 g/cm3; (18)Flash Point: 158.2 °C; (19)Enthalpy of Vaporization: 61.35 kJ/mol; (20)Boiling Point: 337.9 °C at 760 mmHg; (21)Vapour Pressure: 3.96E-05 mmHg at 25°C.
Preparation of 4-Bromophenoxyacetic acid: it can be prepared by phenoxyacetic acid. This reaction will need reagent Br2 and solvent CCl4. The reaction time is 12 hours by heating. The yield is about 50%.
Uses of 4-Bromophenoxyacetic acid: it can be used as plant growth regulator. And it can react with 4-Methyl-3-pentenylamine to get 2-(4-bromo-phenoxy)-N-(4-methyl-pent-3-enyl)-acetamide. This reaction will need reagent POCl3 and Et3N and solvent CH2Cl2. The yield is about 69.5%.
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When you are using this chemical, please be cautious about it as the following:
During using it, you should avoid contact with skin and eyes.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(OCC(=O)O)cc1
(2)InChI: InChI=1/C8H7BrO3/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4H,5H2,(H,10,11)
(3)InChIKey: SZEBGAQWWSUOHT-UHFFFAOYAD