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| CAS No.: | 4801-27-8 |
|---|---|
| Name: | 2-Bromoethyl chloroformate |
| Molecular Structure: | |
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| Formula: | C3H4BrClO2 |
| Molecular Weight: | 187.421 |
| Synonyms: | 2-Bromoethyl carbonochloridate;(2-Bromoethoxy)carbonyl chloride;Carbonochloridic acid, 2-bromoethyl ester; |
| EINECS: | 225-361-3 |
| Density: | 1.766 g/cm3 |
| Boiling Point: | 177.5 °C at 760 mmHg |
| Flash Point: | 61.2 °C |
| Appearance: | clear yellow liquid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3277 |
| PSA: | 26.30000 |
| LogP: | 1.75670 |
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Specification
The 2-Bromoethyl chloroformate, with the CAS registry number 4801-27-8, is also known as Carbonochloridic acid, 2-bromoethyl ester. It belongs to the product categories of Amine Protection Protection and Derivatization; Others; Peptide Synthesis; Protecting and Derivatizing Reagents; Specialty Synthesis. Its EINECS number is 225-361-3. This chemical's molecular formula is C3H4BrClO2 and molecular weight is 187.42. What's more, its IUPAC name is 2-bromoethyl carbonochloridate. It is stable at common pressure and temperature, and it should be sealed and stored in a cool and dry place. What's more, it should be protected from oxides, water and wet air.
Physical properties of 2-Bromoethyl chloroformate are: (1)ACD/LogP: 1.89; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.89; (4)ACD/BCF (pH 5.5): 15.99; (5)ACD/KOC (pH 5.5): 253.16; (6)#H bond acceptors: 2; (7)#H bond donors: 0; (8)#Freely Rotating Bonds: 3; (9)Polar Surface Area: 26.3 Å2; (10)Index of Refraction: 1.483; (11)Molar Refractivity: 30.3 cm3; (12)Molar Volume: 106.1 cm3; (13)Polarizability: 12.01×10-24cm3; (14)Surface Tension: 39.9 dyne/cm; (15)Density: 1.766 g/cm3; (16)Flash Point: 61.2 °C; (17)Enthalpy of Vaporization: 41.38 kJ/mol; (18)Boiling Point: 177.5 °C at 760 mmHg; (19)Vapour Pressure: 1.03 mmHg at 25°C.
Uses of 2-Bromoethyl chloroformate: it can be used to produce bis-(2-chloro-ethyl)-carbamic acid 2-bromo-ethyl ester at the temperature of 5 - 20 °C. It will need reagent Et3N and solvent CH2Cl2 with the reaction time of 21 hours. The yield is about 85%.
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When you are using this chemical, please be cautious about it as the following:
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 should seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C(CBr)OC(=O)Cl
(2)InChI: InChI=1S/C3H4BrClO2/c4-1-2-7-3(5)6/h1-2H2
(3)InChIKey: ZLCKDYMZBZNBMJ-UHFFFAOYSA-N