ETHYL BROMOACETATE (1-13C)

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%.

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%.

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