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1-Chloroethyl ethyl carbonate

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Name

1-Chloroethyl ethyl carbonate

EINECS 256-832-1
CAS No. 50893-36-2 Density 1.15 g/cm3
PSA 35.53000 LogP 1.74430
Solubility N/A Melting Point 159-161 °C
Formula C5H9ClO3 Boiling Point 147.5 °C at 760 mmHg
Molecular Weight 152.578 Flash Point 50 °C
Transport Information N/A Appearance Clear pale yellowish liquid
Safety 26-28 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 50893-36-2 (1-Chloroethyl ethyl carbonate) Hazard Symbols IrritantXi
Synonyms

1-(Ethoxycarbonyloxy)ethylchloride;Ethyl (1-chloroethoxy)formate;Ethyl1-chloroethyl carbonate;a-Chlorodiethyl carbonate;a-Chloroethyl ethyl carbonate;

Article Data 20

1-Chloroethyl ethyl carbonate 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

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