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| CAS No.: | 533-68-6 |
|---|---|
| Name: | DL-Ethyl 2-bromobutyrate |
| Molecular Structure: | |
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| Formula: | C6H11BrO2 |
| Molecular Weight: | 195.056 |
| Synonyms: | Ethyl 2-bromobutyrate;Butanoic acid, 2-bromo-, ethyl ester;2-ethyl bromobutyrate;Ethyl 2-bromobutanoate;Butyric acid, 2-bromo-, ethyl ester;2-Bromobutanoic acid ethyl ester;Ethyl 2-Bromo butyrate;α-bromo-butanoic acid ethyl ester;Ethyl-2-Bromo butyrate; |
| EINECS: | 208-574-6 |
| Density: | 1.348 g/cm3 |
| Melting Point: | -4°C |
| Boiling Point: | 179.4 °C at 760 mmHg |
| Flash Point: | 69.5 °C |
| Solubility: | Insoluble in water. Miscible with alcohol and ether |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xn,  Xi
|
| Risk Codes: | 22-37/38-41-36/37/38 |
| Safety: | 26-39-24/25-23 |
| Transport Information: | UN 1993 3/PG 3 |
| PSA: | 26.30000 |
| LogP: | 1.72300 |
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| Conditions | Yield |
|---|---|
| With potassium hydrogensulfate at 70 - 90℃; for 2h; Reagent/catalyst; Large scale; | 98.5% |
| With dmap; dicyclohexyl-carbodiimide In diethyl ether at 25℃; for 3h; Inert atmosphere; | 70% |
| With hydrogenchloride | |
| With sulfuric acid |
| Conditions | Yield |
|---|---|
| With hydrogen bromide for 3h; Heating; | 70% |
| Conditions | Yield |
|---|---|
| With carbon disulfide; bromine Eintragen des Reaktionsprodukts in abs.Alkohol,mit Wasser faellen und fraktionieren; |
| Conditions | Yield |
|---|---|
| aus dem Rohprodukt der Bromierung der Buttersaeure; | |
| (i) SOCl2, (ii) Br2, I2, (iii) /BRN= 1718733/; Multistep reaction; | |
| (i) SOCl2, (ii) Br2, (iii) /BRN= 1718733/; Multistep reaction; |
| Conditions | Yield |
|---|---|
| (i) O2, THF, (ii) Br2, CCl4, (iii) EtOH; Multistep reaction; |
| Conditions | Yield |
|---|---|
| Multistep reaction; |
- 80-58-0
2-Bromobutyric acid
- 541-41-3
chloroformic acid ethyl ester
- 533-68-6
2-bromobutyric acid ethyl ester
| Conditions | Yield |
|---|---|
| With dmap; triethylamine 1.) CH2Cl2, 0 deg C, 5 min, 2.) 0 deg C, 0.25 h; Yield given. Multistep reaction; |
| Conditions | Yield |
|---|---|
| im Sonnenlicht und nachfolgender Behandlung mit Alkohol; |
- 533-68-6
2-bromobutyric acid ethyl ester
| Conditions | Yield |
|---|---|
| With tetrachloromethane; bromine |
| Conditions | Yield |
|---|---|
| With pyridine In chloroform at 0℃; for 1h; | |
| In ethyl acetate at 20℃; |
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Specification
The IUPAC name of DL-Ethyl 2-bromobutyrate is ethyl 2-bromobutanoate. With the CAS registry number 533-68-6, it is also named as Butanoic acid, 2-bromo-, ethyl ester. The product's categories are aromatic halides (substituted); acid based bromo compounds; carbonyl compounds; esters. It is clear colorless to yellow liquid which is sensitive to light. In addition, it is stable under normal temperatures and pressures. And it is incompatibilities with strong oxidizing agents, strong oxidizing agents, reducing agents, acids, bases.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.25; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 2.25; (5)ACD/BCF (pH 5.5): 30.11; (6)ACD/BCF (pH 7.4): 30.11; (7)ACD/KOC (pH 5.5): 398.19; (8)ACD/KOC (pH 7.4): 398.19; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Index of Refraction: 1.455; (13)Molar Refractivity: 39.31 cm3; (14)Molar Volume: 144.6 cm3; (15)Polarizability: 15.58×10-24 cm3; (16)Surface Tension: 32.4 dyne/cm; (17)Enthalpy of Vaporization: 41.57 kJ/mol; (18)Vapour Pressure: 0.944 mmHg at 25°C; (19)Rotatable Bond Count: 4; (20)Exact Mass: 193.994242; (21)MonoIsotopic Mass: 193.994242; (22)Topological Polar Surface Area: 26.3; (23)Heavy Atom Count: 9.
Uses of DL-Ethyl 2-bromobutyrate: It can be used as intermediates of pesticide and pharmaceutical. And it reacts with cyclohexanone to get 2-(1-hydroxy-cyclohexyl)-butyric acid ethyl ester. This reaction which is Reformatzky reaction needs reagent Zn and I2 and solvent 1,2-dimethoxy-ethane at temperature of 100 - 105 °C. The reaction time is 1 hours. The yield is 44.8%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful if swallowed. And it is irritating to eyes, respiratory system and skin, so people should not breathe vapour. In addition, people should avoid contact with skin and eyes due to it may cause serious damage to the eyes. If you want to contact this product, you must wear eye / face protection.
People can use the following data to convert to the molecule structure.
1. SMILES: BrC(C(=O)OCC)CC;
2. InChI: InChI=1/C6H11BrO2/c1-3-5(7)6(8)9-4-2/h5H,3-4H2,1-2H3