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| CAS No.: | 50893-36-2 |
|---|---|
| Name: | 1-Chloroethyl ethyl carbonate |
| Article Data: | 20 |
| Molecular Structure: | |
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| Formula: | C5H9ClO3 |
| Molecular Weight: | 152.578 |
| Synonyms: | 1-(Ethoxycarbonyloxy)ethylchloride;Ethyl (1-chloroethoxy)formate;Ethyl1-chloroethyl carbonate;a-Chlorodiethyl carbonate;a-Chloroethyl ethyl carbonate; |
| EINECS: | 256-832-1 |
| Density: | 1.15 g/cm3 |
| Melting Point: | 159-161 °C |
| Boiling Point: | 147.5 °C at 760 mmHg |
| Flash Point: | 50 °C |
| Appearance: | Clear pale yellowish liquid |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-28 |
| PSA: | 35.53000 |
| LogP: | 1.74430 |
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Specification
The Carbonic acid,1-chloroethyl ethyl ester, with the CAS registry number 50893-36-2 and EINECS registry number 256-832-1, has the systematic name and IUPAC name of 1-chloroethyl ethyl carbonate. It is a kind of clear pale yellowish liquid, and belongs to the product following product categories: Carbonates; Carbonyl Compounds; Organic Building Blocks. And the molecular formula of the chemical is C5H9ClO3.
The characteristics of Carbonic acid,1-chloroethyl ethyl ester are as followings: (1)ACD/LogP: 1.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.26; (4)ACD/LogD (pH 7.4): 1.26; (5)ACD/BCF (pH 5.5): 5.33; (6)ACD/BCF (pH 7.4): 5.33; (7)ACD/KOC (pH 5.5): 115.23; (8)ACD/KOC (pH 7.4): 115.23; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 35.53 Å2; (13)Index of Refraction: 1.419; (14)Molar Refractivity: 33.54 cm3; (15)Molar Volume: 132.6 cm3; (16)Polarizability: 13.29×10-24cm3; (17)Surface Tension: 30.3 dyne/cm; (18)Density: 1.15 g/cm3; (19)Flash Point: 50 °C; (20)Enthalpy of Vaporization: 38.44 kJ/mol; (21)Boiling Point: 147.5 °C at 760 mmHg; (22)Vapour Pressure: 4.42 mmHg at 25°C.
Preparation of Carbonic acid,1-chloroethyl ethyl ester: This chemical can be prepared by ethanol and 1-chloro-1-chlorocarbonyloxy-ethane. The reaction will need reagent pyridine, and the menstruum CH2Cl2. The reaction time is 5 hours with ambient temperature, and the yield is about 97%.
Uses of Carbonic acid,1-chloroethyl ethyl ester: It can react with πperidine to produce πperidine-1-carboxylic acid ethyl ester. This reaction will need reagent aq. K2CO3, and the menstruum tetrahydrofuran. The reaction temperature is 20°C, and the yield is about 88%.
You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer), and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: ClC(OC(=O)OCC)C
(2)InChI: InChI=1/C5H9ClO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3
(3)InChIKey: YVRGKFXJZCTTRB-UHFFFAOYAH