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| CAS No.: | 590-97-6 |
|---|---|
| Name: | BROMOMETHYL ACETATE |
| Molecular Structure: | |
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| Formula: | C3H5BrO2 |
| Molecular Weight: | 152.975 |
| Synonyms: | Methanol,bromo-, acetate (6CI,7CI,9CI);Acetoxymethyl bromide;Acetyloxymethyl bromide;Bromomethyl acetate; |
| EINECS: | 209-696-2 |
| Density: | 1.614 g/cm3 |
| Melting Point: | 139-140.5 °C |
| Boiling Point: | 132.7 °C at 760 mmHg |
| Flash Point: | 59 °C |
| Appearance: | Clear colorless to yellow liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-36-45 |
| PSA: | 26.30000 |
| LogP: | 0.90190 |
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Specification
The Bromomethyl acetate with the CAS number 590-97-6 is also called Methanol, 1-bromo-,1-acetate. Its molecular formula is C3H5BrO2. The EINECS registry number is 209-696-2. This chemical belongs to the following product categories: (1)All Aliphatics; (2)Aliphatics; (3)Mutagenesis Research Chemicals; (4)C2 to C5; (5)Carbonyl Compounds; (6)Esters.
The properties of the chemical are: (1)ACD/LogP: 0.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.87; (5)ACD/BCF (pH 5.5): 2.72; (6)ACD/BCF (pH 7.4): 2.72; (7)ACD/KOC (pH 5.5): 71.22; (8)ACD/KOC (pH 7.4): 71.22; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.449; (14)Molar Refractivity: 25.45 cm3; (15)Molar Volume: 94.7 cm3; (16)Polarizability: 10.09×10-24cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Enthalpy of Vaporization: 37.02 kJ/mol; (19)Vapour Pressure: 8.78 mmHg at 25°C.
Preparation: This chemical can be prepared by diacetoxy-methane. This reaction needs reagent ZnCl2 and (CH3)3SiBr at Ambient temperature. The yield is 81%.
Uses: This chemical can react with phosphorous acid trimethyl ester to prepare trimethylphosphonoacetate. This reaction needs heating condition. The reaction time is 8.0 hours. The yield is 78%.
While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Finally in case of accident or if you feel unwell, you should seek medical advice immediately (show the label whenever possible).
You can still convert the following datas into molecular structure:
(1)SMILES: BrCOC(=O)C
(2)InChI: InChI=1/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3
(3)InChIKey: NHYXMAKLBXBVEO-UHFFFAOYAZ