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| CAS No.: | 20428-76-6 |
|---|---|
| Name: | Methyl Bromodichloroacetate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C3H3BrCl2O2 |
| Molecular Weight: | 221.86 |
| Synonyms: | BROMODICHLOROACETIC ACID METHYL ESTER;METHYL BROMODICHLOROACETATE;METHYL BROMODICHLOROACETATE,1X1ML, MTBE 1000UG/ML;bdcaa-methyl ester;methyl bromodichloroacetate solution |
| Density: | 1.887 g/cm3 |
| Boiling Point: | 159.7 °C at 760 mmHg |
| Flash Point: | 50.4 °C |
| Hazard Symbols: |
 F, Xi
|
| Risk Codes: | 36/37/38-40 |
| Safety: | 16-26-36 |
| Transport Information: | UN 2398 |
| PSA: | 26.30000 |
| LogP: | 1.68570 |
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Specification
This chemical is called Methyl Bromodichloroacetate, and its CAS registry number is 20428-76-6. With the molecular formula of C3H3BrCl2O2, its product categories are 500 Series Drinking Water Methods; Alpha Sort; BromoVolatiles / Semivolatiles; Chemical Class; Halogenated; M; MAlphabetic. Additionally , it should be stored at 2-8°C.
Other characteristics of the Methyl Bromodichloroacetate can be summarised as followings: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.63; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 58.45; (6)ACD/BCF (pH 7.4): 58.45; (7)ACD/KOC (pH 5.5): 640.18; (8)ACD/KOC (pH 7.4): 640.18; (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: 1.509; (14)Molar Refractivity: 35.11 cm3; (15)Molar Volume: 117.5 cm3; (16)Polarizability: 13.92×10-24cm3; (17)Surface Tension: 42.6 dyne/cm; (18)Density: 1.887 g/cm3; (19)Flash Point: 50.4 °C; (20)Enthalpy of Vaporization: 39.63 kJ/mol; (21)Boiling Point: 159.7 °C at 760 mmHg; (22)Vapour Pressure: 2.47 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice. As it's flammable, keep it away from the sources of ignition.
You can still convert the following datas into molecular structure:
1.SMILES: BrC(Cl)(Cl)C(=O)OC
2.InChI: InChI=1/C3H3BrCl2O2/c1-8-2(7)3(4,5)6/h1H3
3.InChIKey: VCMGKXLUCUYXBM-UHFFFAOYAO