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Cas Database |
| Name |
4-Bromo-3,5-dihydroxybenzoic acid |
EINECS | 240-606-4 |
| CAS No. | 16534-12-6 | Density | 2.026 g/cm3 |
| PSA | 77.76000 | LogP | 1.55850 |
| Solubility | N/A | Melting Point |
274-276 °C |
| Formula | C7H5BrO4 | Boiling Point | 387.1 °C at 760 mmHg |
| Molecular Weight | 233.018 | Flash Point | 187.9 °C |
| Transport Information | N/A | Appearance | white to light yellow crystal powder |
| Safety | 26 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
a-Resorcylic acid, 4-bromo- (8CI);4-Bromo-3,5-resorcylic acid;NSC 151972;4-Bromo-3,5-dihydroxybenzoic acid; |
Article Data | 14 |
4-Bromo-3,5-dihydroxybenzoic acid Synthetic route
- 99-10-5
3,5-Dihydroxybenzoic acid
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With hydrogenchloride; bromine for 2h; Heating; | 100% |
| With hydrogenchloride; bromine In water for 2h; Inert atmosphere; Schlenk technique; Reflux; | 99% |
| With hydrogenchloride; bromine In water for 2h; Reflux; Inert atmosphere; | 99% |
- 99-10-5
3,5-Dihydroxybenzoic acid
A
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; sodium bromide; tetraethoxy orthosilicate; 3-aminopropyltriethoxysilane In 1,4-dioxane; phosphate buffer for 19h; | A n/a B 91% |
- 64-17-5
ethanol
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
- 350035-53-9
3,5-dihydroxy-4-bromobenzoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid for 12h; Reflux; | 100% |
| With sulfuric acid for 4h; Reflux; | 97% |
| With sulfuric acid for 24h; Reflux; | 96% |
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
- 77-78-1
dimethyl sulfate
- 26050-64-6
methyl 4-bromo-3,5-dimethoxybenzoate
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone for 4.5h; Reflux; | 100% |
| With potassium carbonate In acetone for 12h; Reflux; | 90% |
| With potassium carbonate In acetone for 4h; Heating; | 76% |
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
- 107-30-2
chloromethyl methyl ether
- 167832-31-7
(methoxy)methyl 3,5-bis(methoxymethoxy)-4-bromobenzoate
| Conditions | Yield |
|---|---|
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 16h; Inert atmosphere; | 100% |
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; | 89% |
| With N-ethyl-N,N-diisopropylamine In dichloromethane at 0 - 20℃; for 48h; |
- 67-56-1
methanol
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
- 34126-16-4
4-bromo-3,5-dihydroxy-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With sulfuric acid for 16h; Reflux; | 99% |
| With thionyl chloride for 2h; Heating; | 96% |
| With sulfuric acid for 12h; Heating; | 96% |
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
- 34126-16-4
4-bromo-3,5-dihydroxy-benzoic acid methyl ester
| Conditions | Yield |
|---|---|
| With thionyl chloride In methanol at 60℃; for 3h; | 99% |
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
- 75-03-6
ethyl iodide
- 149517-92-0
ethyl 4-bromo-3,5-diethoxybenzoate
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 15 - 90℃; for 13h; | 99% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18h; | 98% |
| With potassium carbonate In N,N-dimethyl-formamide at 50℃; | 93% |
- 16534-12-6
3,5-dihydroxy-4-bromobenzoic acid
- 106-95-6
allyl bromide
- 355121-57-2
3,5-bis-allyloxy-4-bromo-benzoic acid allyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 15h; | 97% |
| With K2CO3 In water; N,N-dimethyl-formamide | 97% |
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; for 18h; |
4-Bromo-3,5-dihydroxybenzoic acid Specification
The Benzoicacid, 4-bromo-3,5-dihydroxy-, with the CAS registry number 16534-12-6, is also known as 4-Bromo-3,5-resorcylic acid. It belongs to the product categories of Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts; Organic acids; Alcohols; Monomers; Polymer Science. Its EINECS number is 240-606-4. This chemical's molecular formula is C7H5BrO4 and molecular weight is 233.02. What's more, its systematic name is 4-bromo-3,5-dihydroxybenzoic acid. It is stable at common pressure and temperature, and it should be sealed and stored in a ventilated and dry place. Moreover, it should be protected from oxides and light.
Physical properties of Benzoicacid, 4-bromo-3,5-dihydroxy- are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.53; (4)ACD/LogD (pH 7.4): -0.64; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.73; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.703; (14)Molar Refractivity: 44.63 cm3; (15)Molar Volume: 115 cm3; (16)Polarizability: 17.69×10-24cm3; (17)Surface Tension: 85.7 dyne/cm; (18)Density: 2.026 g/cm3; (19)Flash Point: 187.9 °C; (20)Enthalpy of Vaporization: 67.09 kJ/mol; (21)Boiling Point: 387.1 °C at 760 mmHg; (22)Vapour Pressure: 1.1E-06 mmHg at 25°C.
Uses of Benzoicacid, 4-bromo-3,5-dihydroxy-: it can be used to produce 4-Brom-3,5-dihydroxybenzoesaeure-methylester by heating. It will need reagent SOCl2 with the reaction time of 2 hours. The yield is about 96%.
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
(2)InChIKey: NUTRHYYFCDEALP-UHFFFAOYSA-N
(3)Canonical SMILES: C1=C(C=C(C(=C1O)Br)O)C(=O)O
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