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| CAS No.: | 29921-57-1 |
|---|---|
| Name: | Isopropyl bromoacetate |
| Article Data: | 23 |
| Molecular Structure: | |
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|
|
| Formula: | C5H9BrO2 |
| Molecular Weight: | 181.029 |
| Synonyms: | Aceticacid, bromo-, 1-methylethyl ester (9CI);Acetic acid, bromo-, isopropyl ester(8CI);1-Methylethyl monobromoacetate;Bromoacetic acid isopropyl ester;Isopropyl a-bromoacetate; |
| EINECS: | 249-956-2 |
| Density: | 1.413 g/cm3 |
| Boiling Point: | 174.438 °C at 760 mmHg |
| Flash Point: | 58.364 °C |
| Appearance: | clear colorless to yellow liquid |
| Hazard Symbols: |
 Xi, C
|
| Risk Codes: | 36/37/38-34 |
| Safety: | 26-45-36/37/39 |
| Transport Information: | UN 3265 |
| PSA: | 26.30000 |
| LogP: | 1.33290 |
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Specification
The Isopropyl bromoacetate, with the CAS registry number 29921-57-1, is also known as 1-Methylethyl monobromoacetate. It belongs to the product categories of API intermediates; C2 to C5; Carbonyl Compounds; Esters; Building Blocks; Chemical Synthesis; Organic Building Blocks. Its EINECS number is 249-956-2. This chemical's molecular formula is C5H9BrO2 and molecular weight is 181.03. What's more, its systematic name is Isopropyl bromoacetate.
Physical properties of Isopropyl bromoacetate are: (1)ACD/LogP: 1.592; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.59; (5)ACD/BCF (pH 5.5): 9.55; (6)ACD/BCF (pH 7.4): 9.55; (7)ACD/KOC (pH 5.5): 175.06; (8)ACD/KOC (pH 7.4): 175.06; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.454; (14)Molar Refractivity: 34.679 cm3; (15)Molar Volume: 128.11 cm3; (16)Polarizability: 13.748×10-24cm3; (17)Surface Tension: 32.3 dyne/cm; (18)Density: 1.413 g/cm3; (19)Flash Point: 58.364 °C; (20)Enthalpy of Vaporization: 41.078 kJ/mol; (21)Boiling Point: 174.438 °C at 760 mmHg; (22)Vapour Pressure: 1.2 mmHg at 25°C.
Uses of Isopropyl bromoacetate: it can be used to produce trimethylsilanyl-acetic acid isopropyl ester by heating. It will need regent Zn and solvents benzene, diethyl ether with the reaction time of 3 hours. The yield is about 52%.
When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. It can cause burns. 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 clothing, gloves and eye/face protection. In case of accident or if you feel unwell, you must seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: BrCC(=O)OC(C)C
(2)Std. InChI: InChI=1S/C5H9BrO2/c1-4(2)8-5(7)3-6/h4H,3H2,1-2H3
(3)Std. InChIKey: JCWLEWKPXYZHGQ-UHFFFAOYSA-N