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CAS No.: | 1761-61-1 |
---|---|
Name: | 5-Bromosalicylaldehyde |
Article Data: | 139 |
Molecular Structure: | |
Formula: | C7H5BrO2 |
Molecular Weight: | 201.019 |
Synonyms: | Salicylaldehyde, 5-bromo-;5-Bromo-2-hydroxybenzaldehyde;2-Hydroxy-5-bromobenzaldehyde;2-bromo-5-hydroxy-benzaldehyde;Benzaldehyde, 5-bromo-2-hydroxy-;5-Bromo-salicyclaldehyde; |
EINECS: | 217-167-2 |
Density: | 1.737 g/cm3 |
Melting Point: | 102-106 °C(lit.) |
Boiling Point: | 247.3 °C at 760 mmHg |
Flash Point: | 103.4 °C |
Solubility: | insoluble in water |
Appearance: | slightly yellow to yellow-beige powder |
Hazard Symbols: | Xi |
Risk Codes: | 36/37/38 |
Safety: | 26-36 |
PSA: | 37.30000 |
LogP: | 1.96720 |
Conditions | Yield |
---|---|
With sulfuric acid; C18H16Br4N2O3V; dihydrogen peroxide; potassium bromide In methanol; water at 20℃; for 2.16667h; Catalytic behavior; | 100% |
With sulfuric acid; C20H22Br2N2O5V; dihydrogen peroxide In methanol; water at 20℃; for 1.16667h; Catalytic behavior; | 100% |
With perchloric acid; dihydrogen peroxide; potassium bromide In water at 20℃; for 3.5h; | 99% |
Conditions | Yield |
---|---|
In neat (no solvent) at 20℃; for 0.05h; Microwave irradiation; | 99% |
With potassium dichromate; sulfuric acid | |
With oxygen In aq. buffer at 45℃; pH=6; Green chemistry; |
ethyl (E)-3-(4-bromo-2-formylphenoxy)acrylate
p-toluidine
A
C29H30NO7Br
B
5-bromosalicyclaldehyde
Conditions | Yield |
---|---|
With trifluoroacetic acid In dichloromethane at 20℃; | A 99% B n/a |
5-bromosalicyclaldehyde
Conditions | Yield |
---|---|
With bismuth(lll) trifluoromethanesulfonate In tetrahydrofuran; water for 12h; Heating; | 98% |
With iron(III) p-toluenesulfonate hexahydrate In methanol; water for 4h; Reflux; | 78% |
With copper(II) sulfate; sodium iodide In acetone at 20℃; for 2.75h; | 67% |
5-bromosalicyclaldehyde
Conditions | Yield |
---|---|
With cetyltrimethylammonium peroxodisulphate In acetonitrile for 0.133333h; Reflux; | 93% |
Conditions | Yield |
---|---|
Stage #1: formaldehyd With triethylamine; magnesium chloride In tetrahydrofuran for 0.166667h; Inert atmosphere; Stage #2: 4-bromo-phenol In tetrahydrofuran at 75℃; Inert atmosphere; regioselective reaction; | 91% |
With triethylamine; magnesium chloride In acetonitrile for 8h; Reflux; | 82% |
Stage #1: 4-bromo-phenol With magnesium methanolate at 20℃; for 0.0166667h; Stage #2: formaldehyd at 20℃; for 0.166667h; Stage #3: With sulfuric acid at 20℃; for 0.166667h; regioselective reaction; | 45% |
ethyl (E)-3-(4-bromo-2-formylphenoxy)acrylate
isopropylamine
B
5-bromosalicyclaldehyde
Conditions | Yield |
---|---|
With trifluoroacetic acid In dichloromethane at 20℃; | A 90% B n/a |
Conditions | Yield |
---|---|
With N-Bromosuccinimide; sulfonic acid functionalized silica In diethyl ether; acetonitrile at 20℃; for 1.58333h; | 87% |
With N-Bromosuccinimide; 1,3-di-n-butyl-imidazolium tetrafluoroborate at 28 - 35℃; for 0.0833333h; | 84% |
With 1,4-dioxane dibromide at 20℃; for 0.5h; | 82% |
With perchloric acid; dihydrogen peroxide; potassium bromide; [K(H2O)2][VO2(pyridoxal-benzohydrazide)] In water for 4h; | 36.5% |
Conditions | Yield |
---|---|
With ammonium metavanadate; oxygen; aluminium bromide In 1,4-dioxane at 80℃; for 8h; | A 11% B 86% |
With ammonium metavanadate; aluminum tri-bromide; oxygen In 1,4-dioxane at 80℃; for 8h; | A 11% B 86% |
With perchloric acid; C12H18MoN2O5; dihydrogen peroxide; potassium bromide In methanol; water at 24.84℃; for 0.25h; Catalytic behavior; | |
With perchloric acid; dihydrogen peroxide; potassium bromide In water at 20℃; for 2h; Catalytic behavior; Reagent/catalyst; Solvent; |
5-bromosalicyclaldehyde
Conditions | Yield |
---|---|
With β‐cyclodextrin; 1-hydroxy-3H-benz[d][1,2]iodoxole-1,3-dione In acetone at 20℃; for 3h; | 85% |
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The IUPAC name of this chemical is 5-bromo-2-hydroxybenzaldehyde. With the CAS registry number 1761-61-1, it is also named as 5-Bromosalicylaldehyde. The product's categories are Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Adehydes, Acetals & Ketones; Bromine Compounds; Phenols. It is slightly yellow to yellow-beige powder which is insoluble in water. Additionally, this chemical 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: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.71; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 67.82; (6)ACD/BCF (pH 7.4): 41.99; (7)ACD/KOC (pH 5.5): 710.47; (8)ACD/KOC (pH 7.4): 439.9; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.657; (13)Molar Refractivity: 42.57 cm3; (14)Molar Volume: 115.7 cm3; (15)Polarizability: 16.87×10-24 cm3; (16)Surface Tension: 56.9 dyne/cm; (17)Enthalpy of Vaporization: 50.41 kJ/mol; (18)Vapour Pressure: 0.0164 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 4; (21)Exact Mass: 199.947292; (22)MonoIsotopic Mass: 199.947292; (23)Topological Polar Surface Area: 37.3; (24)Heavy Atom Count: 10; (25)Complexity: 127.
Preparation of 5-Bromo-2-hydroxybenzaldehyde: It can be obtained by 2-hydroxy-benzaldehyde. This reaction needs reagent Br2 and solvent CS2 at temperature of 50 °C. The yield is 79.3 %.
Uses of 5-Bromo-2-hydroxybenzaldehyde: It is used as intermediate of medicine, spice and dye. And it also can react with propan-2-one to get 4-(5-bromo-2-hydroxy-phenyl)-but-3-en-2-one. This reaction needs reagent NaOH-solution.
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, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing.
People can use the following data to convert to the molecule structure.
1. SMILES:Brc1cc(C=O)c(O)cc1
2. InChI:InChI=1/C7H5BrO2/c8-6-1-2-7(10)5(3-6)4-9/h1-4,10H