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Cas Database |
| Name |
5-Bromo-2-anisaldehyde |
EINECS | 246-564-3 |
| CAS No. | 25016-01-7 | Density | 1.522 g/cm3 |
| PSA | 26.30000 | LogP | 2.27020 |
| Solubility | N/A | Melting Point |
116-119 °C(lit.) |
| Formula | C8H7BrO2 | Boiling Point | 289.1 °C at 760 mmHg |
| Molecular Weight | 215.046 | Flash Point | 128.7 °C |
| Transport Information | N/A | Appearance | Light yellow crystalline powder |
| Safety | 24/25 | Risk Codes | 36/37/38 |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| Synonyms |
o-Anisaldehyde,5-bromo- (8CI);2-Methoxy-5-bromobenzaldehyde;3-Bromo-6-methoxybenzaldehyde;5-Bromo-2-methoxybenzaldehyde;5-Bromo-o-anisaldehyde;NSC 41186; |
Article Data | 46 |
5-Bromo-2-anisaldehyde Synthetic route
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide at 20℃; Inert atmosphere; | 100% |
| Stage #1: 5-bromosalicyclaldehyde With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.25h; Inert atmosphere; Stage #2: methyl iodide In N,N-dimethyl-formamide; mineral oil at 0 - 21℃; Inert atmosphere; | 98% |
| With potassium carbonate In N,N-dimethyl-formamide at 25℃; for 15h; | 98% |
- 80866-82-6
5-bromo-2-methoxy-benzyl alcohol
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
| Conditions | Yield |
|---|---|
| With dmap; 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; copper diacetate In neat (no solvent) at 80℃; for 18h; Green chemistry; | 97% |
| With 2,4,6-tripropyl-1,3,5,2,4,6-trioxatriphosphinane-2,4,6-trioxide In dimethyl sulfoxide; ethyl acetate at 0 - 20℃; Inert atmosphere; |
- 135-02-4
ortho-anisaldehyde
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; 1-n-butyl-3-methylimidazolim bromide for 0.25h; Ionic liquid; regioselective reaction; | 95% |
| With iodine pentoxide; potassium bromide In water at 20℃; for 23h; regioselective reaction; | 94% |
| With poly(N-bromobenzene-1,3-disulfonylamide) In dichloromethane at 40℃; for 1.5h; | 89% |
| Conditions | Yield |
|---|---|
| With potassium carbonate In acetone for 2h; | 95% |
| With potassium carbonate In acetone at 20℃; | 93% |
| With sodium carbonate In acetone for 8h; Inert atmosphere; Reflux; | 92% |
- 612-16-8
(2-methoxyphenyl)methanol
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
| Conditions | Yield |
|---|---|
| With bis(collidine)bromine(I) hexafluorophosphate In dichloromethane at 20℃; for 5h; | 95% |
| With 1,3-dibromo-5,5-dimethylimidazolidine-2,4-dione In dichloromethane at 25℃; for 0.5h; chemoselective reaction; | 66 %Chromat. |
- 14804-31-0
2-methyl-4-bromoanisole
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
| Conditions | Yield |
|---|---|
| With carbon tetrabromide; oxygen In acetonitrile at 20℃; for 3.5h; Irradiation; Green chemistry; | 91% |
| With pyridine; dipotassium peroxodisulfate; copper(I) sulfate In water; acetonitrile at 65 - 70℃; for 3h; | 51% |
| Multi-step reaction with 2 steps 1: N-Bromosuccinimide / tetrachloromethane / 5 h / 20 - 30 °C / Irradiation 2: 4-methylmorpholine N-oxide / 2 h / 20 °C / Reflux View Scheme |
- 21702-84-1
2,4-dibromoanisole
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 2,4-dibromoanisole With n-butyllithium In diethyl ether at -78℃; for 0.25h; Stage #2: N,N-dimethyl-formamide In diethyl ether at -78℃; for 0.25h; | 90% |
- 67-64-1
acetone
- 77-78-1
dimethyl sulfate
- 1761-61-1
5-bromosalicyclaldehyde
A
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
B
- 943768-51-2
(E)-4-(5-Bromo-2-methoxy-phenyl)-but-3-en-2-one
| Conditions | Yield |
|---|---|
| With potassium carbonate for 15h; Heating; | A 5% B n/a C 88% |
| With potassium carbonate for 15h; Heating; |
- 104-92-7
1-bromo-4-methoxy-benzene
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
| Conditions | Yield |
|---|---|
| Stage #1: 1-bromo-4-methoxy-benzene With 2-(N,N-dimethylaminomethyl)phenyllithium In tert-butyl methyl ether; cyclohexane at 60℃; Inert atmosphere; Stage #2: N,N-dimethyl-formamide at 20℃; for 3h; | 73.8% |
- 104-92-7
1-bromo-4-methoxy-benzene
- 4885-02-3
Dichloromethyl methyl ether
- 25016-01-7
5-bromo-2-methoxybenzaldehyde
| Conditions | Yield |
|---|---|
| With silver trifluoromethanesulfonate In dichloromethane at -78℃; for 0.166667h; Inert atmosphere; regioselective reaction; | 61% |
| titanium tetrachloride In dichloromethane |
5-Bromo-2-anisaldehyde Specification
The 5-Bromo-2-anisaldehyde with cas registry number of 25016-01-7 has an appearance of light yellow crystalline powder. Its EINECS registry number is 246-564-3. This chemical has a systematic name which is called 5-bromo-2-methoxybenzaldehyde. Besides, its IUPAC name is called 5-bromo-2-methoxybenzaldehyde. This chemical belongs to the classes of Aromatic Aldehydes & Derivatives (substituted); Benzaldehyde; Adehydes, Acetals & Ketones; Anisoles, Alkyloxy Compounds & Phenylacetates; Bromine Compounds.
The Physical properties about this chemical are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.85; (4)ACD/LogD (pH 7.4): 2.85; (5)ACD/BCF (pH 5.5): 86.11; (6)ACD/BCF (pH 7.4): 86.11; (7)ACD/KOC (pH 5.5): 844.74; (8)ACD/KOC (pH 7.4): 844.74; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 47.37 cm3; (14)Molar Volume: 141.2 cm3 ; (15)Surface Tension: 41.9 dyne/cm; (16)Density: 1.522 g/cm3; (17)Flash Point: 128.7 °C; (18)Enthalpy of Vaporization: 52.84 kJ/mol; (19)Boiling Point: 289.1 °C at 760 mmHg; (20)Vapour Pressure: 0.00224 mmHg at 25°C.
Preparation of 5-Bromo-2-anisaldehyde: this chemical can be made by 2-methoxy-benzaldehyde with reagents Br2, acetic acid at ambient temperature. The reaction time is 20 hours with 58% yield.
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Uses of 5-Bromo-2-anisaldehyde: It is used as a raw material of fine chemicals, pharmaceutical intermediate. Here is an example, it can be used to prepare 5-bromo-2-methoxy-N-methylbenzylamine with methylamine. This reaction needs reagents NaCNBH3, HCl and Methanol solvent at Ambient temperature with reaction time of 48 hours. The yield is about 65%.
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When you are using this chemical, please be cautious about it as the following:
This chemical is sensitive to air. Avoid contact with skin and eyes when you are using it for it is irritating to eyes, respiratory system and skin.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(c(OC)cc1)C=O;
(2)InChI: InChI=1/C8H7BrO2/c1-11-8-3-2-7(9)4-6(8)5-10/h2-5H,1H3;
(3)InChIKey: IJIBRSFAXRFPPN-UHFFFAOYAP
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