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| CAS No.: | 61203-71-2 |
|---|---|
| Name: | ETHYL BROMOACETATE (1-13C) |
| Article Data: | 7 |
| Molecular Structure: | |
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|
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| Formula: | C4H7BrO2 |
| Molecular Weight: | 167.991 |
| Synonyms: | Ethyl bromoacetate (1-13C);Ethyl bromoacetate (1-13C),99 ATOM % 13C;Ethyl bromoacetate (1-13C),98 ATOM % 13C; |
| Density: | 1.501 g/cm3 |
| Boiling Point: | 159 °C at 760 mmHg |
| Flash Point: | 118 °C |
| Hazard Symbols: |
 T+
|
| Risk Codes: | 26/27/28 |
| Safety: | 26-45-7/9 |
| Transport Information: | UN 1603 |
| PSA: | 26.30000 |
| LogP: | 0.94440 |
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Specification
The Acetic-1-13C acid,2-bromo-, ethyl ester (9CI) with CAS registry number of 61203-71-2 is also known as Ethyl bromoacetate (1-13C). The systematic name is Ethyl bromo(1-13C)acetate. In addition, the formula is C4H7BrO2 and the molecular weight is 168.01. This chemical should be stored in sealed containers in cool, dry place.
Physical properties about Acetic-1-13C acid,2-bromo-, ethyl ester (9CI) are: (1)Index of Refraction: 1.453; (2)Molar Refractivity: 30.087 cm3; (3)Molar Volume: 111.226 cm3; (4)Polarizability: 11.927×10-24cm3; (5)Surface Tension: 33.788 dyne/cm; (6)Density: 1.501 g/cm3.
Preparation of Acetic-1-13C acid,2-bromo-, ethyl ester (9CI): it is prepared by reaction of [1-13C]acetic acid. The reaction needs reagents bromine, red phosphorus and other condition of heating of 5 hours. The yield is about 92%.
![Acetic-1-13C acid,2-bromo-, ethyl ester (9CI) is prepared by reaction of [1-13C]acetic acid.](/UserFilesUpload/Preparation of Acetic-1-13C acid,2-bromo-, ethyl ester (9CI).png)
Uses of Acetic-1-13C acid,2-bromo-, ethyl ester (9CI): it is used to produce (1,1'-(13)C)-N-carboxymethyl-N-methylglycine diethyl ester by reaction with methylamine hydrochloride. The reaction occurs with reagent Et3N and solvent ethanol at ambient temperature. The yield is about 59%.
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When you are using this chemical, please be cautious about it. As a chemical, it is very toxic by inhalation, in contact with skin and if swallowed. During using it, keep container tightly closed and in a well-ventilated place. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If accident or you feel unwell seek medical advice immediately.
You can still convert the following datas into molecular structure:
1. SMILES: CCOC(=O)CBr
2. InChI: InChI=1/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i4+1
3. InChIKey: PQJJJMRNHATNKG-AZXPZELEEZ
4. Std. InChI: InChI=1S/C4H7BrO2/c1-2-7-4(6)3-5/h2-3H2,1H3/i4+1
5. Std. InChIKey: PQJJJMRNHATNKG-AZXPZELESA-N