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Cas Database |
| Name |
3,5-Dimethoxybenzyl bromide |
EINECS | N/A |
| CAS No. | 877-88-3 | Density | 1.384 g/cm3 |
| PSA | 18.46000 | LogP | 2.59870 |
| Solubility | N/A | Melting Point |
69-70 °C(lit.) |
| Formula | C9H11BrO2 | Boiling Point | 292.1 °C at 760 mmHg |
| Molecular Weight | 231.089 | Flash Point | 129.9 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | N/A |
| Safety | 26-27-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
3,5-Dimethoxybenzyl bromide;5-(Bromomethyl)-1,3-dimethoxybenzene;a-Bromo-3,5-dimethoxytoluene;Toluene, a-bromo-3,5-dimethoxy- (7CI,8CI);1-(Bromomethyl)-3,5-dimethoxybenzene; |
Article Data | 58 |
3,5-Dimethoxybenzyl bromide Synthetic route
| Conditions | Yield |
|---|---|
| With phosphorus tribromide In benzene at 20℃; | 100% |
| With phosphorus tribromide In 1,4-dioxane at 40℃; for 1h; Inert atmosphere; | 99% |
| Stage #1: 3,5-dimethoxybenzyl alcohol With triphenylphosphine In dichloromethane at 20℃; for 0.166667h; Appel reaction; Stage #2: With carbon tetrabromide In dichloromethane at -78 - -50℃; Appel reaction; | 98% |
- 877-88-3
3,5-dimethoxybenzyl bromide
| Conditions | Yield |
|---|---|
| With carbon tetrabromide; triphenylphosphine In dichloromethane at 0 - 30℃; for 1.5h; | 48% |
- 17275-82-0
ethyl 3,5-dimethoxybenzoate
- 877-88-3
3,5-dimethoxybenzyl bromide
| Conditions | Yield |
|---|---|
| (i) LiAlH4, (ii) PBr3; Multistep reaction; |
| Conditions | Yield |
|---|---|
| With phosphorus tribromide In dichloromethane for 1h; Ambient temperature; Yield given; | |
| Multi-step reaction with 2 steps 1: 93 percent / NaBH4 / methanol / 0 °C 2: 89 percent / PBr3 / CH2Cl2 / 12 h / 0 °C View Scheme | |
| Multi-step reaction with 2 steps 1: 98 percent / NaBH4 / ethanol 2: 88 percent / PBr3, pyridine / diethyl ether / 1 h View Scheme |
- 192997-46-9
(3,5-dimethoxyphenyl)methyl methanesulfonate
- 877-88-3
3,5-dimethoxybenzyl bromide
| Conditions | Yield |
|---|---|
| With lithium bromide In tetrahydrofuran for 15h; Ambient temperature; Yield given; |
| Conditions | Yield |
|---|---|
| (i) LiAlH4, (ii) PBr3; Multistep reaction; | |
| Multi-step reaction with 2 steps 1: 92 percent / LiAlH4 / diethyl ether 2: 94 percent / PBr3 / CH2Cl2 View Scheme | |
| Multi-step reaction with 2 steps 1: LiAlH4 / diethyl ether 2: HBr / benzene View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1.1: LiAlH4 / tetrahydrofuran / 3 h / 20 °C 1.2: 97 percent / Na/K tartrate / tetrahydrofuran / 1 h / 20 °C 2.1: 86 percent / PBr3 / CH2Cl2 / 1 h / 20 °C View Scheme | |
| Multi-step reaction with 4 steps 1: SOCl2 2: 92 percent / LiAlH4 / diethyl ether 3: 94 percent / PBr3 / CH2Cl2 View Scheme | |
| Multi-step reaction with 2 steps 1: BH3 / tetrahydrofuran / 2 h / Heating 2: CBr4; tri-n-octylphosphine / diethyl ether / 2 h / 20 °C View Scheme |
| Conditions | Yield |
|---|---|
| Multi-step reaction with 5 steps 1: NaOH 2: SOCl2 3: 92 percent / LiAlH4 / diethyl ether 4: 94 percent / PBr3 / CH2Cl2 View Scheme | |
| Multi-step reaction with 3 steps 1.1: potassium carbonate / acetone / 4 h / Reflux 2.1: lithium aluminium tetrahydride / tetrahydrofuran / 2.17 h / 0 - 20 °C 3.1: triphenylphosphine / dichloromethane / 0.17 h / 20 °C 3.2: -78 - -50 °C View Scheme | |
| Multi-step reaction with 3 steps 1: potassium carbonate / acetone / 4.5 h / 60 °C 2: sodium tetrahydroborate / methanol; tetrahydrofuran / 2.5 h / 70 °C 3: phosphorus tribromide / dichloromethane / 2 h / 20 °C View Scheme |
- 17213-57-9
3,5-dimethoxybenzoyl chloride
- 877-88-3
3,5-dimethoxybenzyl bromide
| Conditions | Yield |
|---|---|
| Multi-step reaction with 3 steps 1: 92 percent / LiAlH4 / diethyl ether 2: 94 percent / PBr3 / CH2Cl2 View Scheme |
| Conditions | Yield |
|---|---|
| Stage #1: 3,5-Dihydroxybenzoic acid; dimethyl sulfate With potassium carbonate In acetone for 4h; Reflux; Stage #2: With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; Stage #3: With phosphorus tribromide In dichloromethane at 0 - 20℃; |
3,5-Dimethoxybenzyl bromide Specification
The Benzene,1-(bromomethyl)-3,5-dimethoxy-, with the CAS registry number 877-88-3, is also known as 5-(Bromomethyl)-1,3-dimethoxybenzene. It belongs to the product categories of Miscellaneous; Building Blocks for Dendrimers; Functional Materials; Ethers; Organic Building Blocks; Oxygen Compounds. This chemical's molecular formula is C9H11BrO2 and molecular weight is 231.09. What's more, its systematic name is 1-(bromomethyl)-3,5-dimethoxybenzene. It should be sealed and kept in the refrigerator.
Physical properties of Benzene,1-(bromomethyl)-3,5-dimethoxy- are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.73; (6)ACD/BCF (pH 7.4): 58.73; (7)ACD/KOC (pH 5.5): 642.3; (8)ACD/KOC (pH 7.4): 642.3; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.538; (14)Molar Refractivity: 52.25 cm3; (15)Molar Volume: 166.9 cm3; (16)Polarizability: 20.71×10-24cm3; (17)Surface Tension: 36.2 dyne/cm; (18)Density: 1.384 g/cm3; (19)Flash Point: 129.9 °C; (20)Enthalpy of Vaporization: 51.03 kJ/mol; (21)Boiling Point: 292.1 °C at 760 mmHg; (22)Vapour Pressure: 0.00327 mmHg at 25°C.
Preparation: this chemical can be prepared by 3,5-dimethoxy-benzyl alcohol at the ambient temperature. This reaction will need reagents carbon tetrabromide, triphenylphosphine and solvent CH2Cl2 with the reaction time of 24 hours. The yield is about 95%.
-3,5-dimethoxy-.jpeg)
Uses of Benzene,1-(bromomethyl)-3,5-dimethoxy-: it can be used to produce 3,5-dimethoxybenzylpiperazine by heating. It will need reagents potassium carbonate, potassium iodide and various solvent(s) with the reaction time of 20 hours. The yield is about 66%.
-3,5-dimethoxy-.jpeg)
When you are using this chemical, please be cautious about it as the following:
This chemical can cause burns. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. You should take off immediately all contaminated clothing. When using it, you need wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C9H11BrO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,6H2,1-2H3
(2)InChIKey: BTHIGJGJAPYFSJ-UHFFFAOYSA-N
(3)Canonical SMILES: COC1=CC(=CC(=C1)CBr)OC
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