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| CAS No.: | 5437-45-6 |
|---|---|
| Name: | Benzyl 2-bromoacetate |
| Article Data: | 65 |
| Molecular Structure: | |
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|
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| Formula: | C9H9BrO2 |
| Molecular Weight: | 229.073 |
| Synonyms: | Aceticacid, bromo-, benzyl ester (6CI,7CI,8CI);Acetic acid, bromo-, phenylmethylester (9CI);Benzyl bromoacetate;Bromoacetic acidbenzyl ester;Merbac 35;NSC 16114;NSC 23980;Phenylmethyl bromoacetate;Benzyl 2-bromoacetate; |
| EINECS: | 226-611-4 |
| Density: | 1.474 g/cm3 |
| Melting Point: | 199-201 °C(Solv: water (7732-18-5)) |
| Boiling Point: | 287.773 °C at 760 mmHg |
| Flash Point: | 116.485 °C |
| Solubility: | Not miscible or difficult to mix in water. |
| Appearance: | Colorless or light yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| Transport Information: | UN 2810 |
| PSA: | 26.30000 |
| LogP: | 2.12470 |
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| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid In benzene at 120℃; for 24h; | 100% |
| With toluene-4-sulfonic acid In benzene at 120℃; for 24h; Inert atmosphere; | 100% |
| With toluene-4-sulfonic acid In benzene at 120℃; for 24h; | 100% |
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In acetonitrile at 0℃; for 0.916667h; Sealed tube; Inert atmosphere; | 98% |
| With dmap In dichloromethane at 20℃; for 2h; Inert atmosphere; | 94% |
| With 2,6-dimethylpyridine In dichloromethane at 0℃; for 2h; | 91% |
| Conditions | Yield |
|---|---|
| With 1,3-bis(2,4,6-trimethylphenyl)imidazole hydrochloride; potassium tert-butylate In benzene at 80℃; for 10h; Inert atmosphere; | 85% |
| Conditions | Yield |
|---|---|
| In neat (no solvent) at 80℃; for 6h; Inert atmosphere; | A n/a B 82% |
- 5437-45-6
Benzyl bromoacetate
| Conditions | Yield |
|---|---|
| With tetrabutylammonium hexanitratocerate(IV); carbon tetrabromide; potassium carbonate In acetonitrile at 0℃; for 2h; | 68% |
| Conditions | Yield |
|---|---|
| With toluene-4-sulfonic acid; toluene unter Entfernen des entstehenden Aethanols; |
- 13837-45-1
1-ethoxy-1-cyclopropanol
- 78385-35-0
benzyloxycarbonylbromomethylenetriphenylphosphorane
A
- 78385-37-2
benzyl 2-bromocyclopropylideneacetate
B
- 5437-45-6
Benzyl bromoacetate
| Conditions | Yield |
|---|---|
| In benzene for 3.5h; Yields of byproduct given; |
- 78385-35-0
benzyloxycarbonylbromomethylenetriphenylphosphorane
A
- 78385-37-2
benzyl 2-bromocyclopropylideneacetate
B
- 5437-45-6
Benzyl bromoacetate
| Conditions | Yield |
|---|---|
| With 1-ethoxypropanol; benzoic acid In benzene for 3.5h; Yield given; |
- 103-50-4
dibenzyl ether
- 598-21-0
2-Bromoacetyl bromide
A
- 100-39-0
benzyl bromide
B
- 5437-45-6
Benzyl bromoacetate
| Conditions | Yield |
|---|---|
| at 100℃; for 10h; Product distribution; |
| Conditions | Yield |
|---|---|
| With potassium carbonate In N,N-dimethyl-formamide |
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Specification
The Benzyl 2-bromoacetate, with the CAS registry number 5437-45-6, is also known as Bromoacetic acidbenzyl ester. It belongs to the product categories of Pharmaceutical Intermediates; Building Blocks; C8 to C9; Carbonyl Compounds; Chemical Synthesis; Esters; Organic Building Blocks. Its EINECS number is 226-611-4. This chemical's molecular formula is C9H9BrO2 and molecular weight is 229.07. What's more, its systematic name is Benzyl bromoacetate. This chemical is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. Moreover, it should be protected from light.
Physical properties of Benzyl 2-bromoacetate are: (1)ACD/LogP: 2.368; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.37; (4)ACD/LogD (pH 7.4): 2.37; (5)ACD/BCF (pH 5.5): 37.13; (6)ACD/BCF (pH 7.4): 37.13; (7)ACD/KOC (pH 5.5): 462.66; (8)ACD/KOC (pH 7.4): 462.66; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 49.942 cm3; (15)Molar Volume: 155.421 cm3; (16)Polarizability: 19.798×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.474 g/cm3; (19)Flash Point: 116.485 °C; (20)Enthalpy of Vaporization: 52.697 kJ/mol; (21)Boiling Point: 287.773 °C at 760 mmHg; (22)Vapour Pressure: 0.002 mmHg at 25°C.
Preparation: this chemical can be prepared by bromoacetic acid and phenylmethanol. This reaction will need reagents DCC, DMAP and solvent tetrahydrofuran with the reaction time of 16 hours. The yield is about 57%.
Uses of Benzyl 2-bromoacetate: it can be used to produce morpholin-4-yl-acetic acid benzyl ester at the ambient temperature. It will need solvent CH2Cl2 with the reaction time of 16 hours. The yield is about 91%.
When you are using this chemical, please be cautious about it as the following:
This chemical 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. When using it, you need wear suitable protective gloves and eye/face protection.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(=O)OCc1ccccc1
(2)Std. InChI: InChI=1S/C9H9BrO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2
(3)Std. InChIKey: JHVLLYQQQYIWKX-UHFFFAOYSA-N