The Diethyl oxalate, with the CAS registry number 95-92-1, is also known as Ethanedioicacid, 1,2-diethyl ester. It belongs to the product categories of Pharmaceutical Intermediates; Organics; Analytical Chemistry; Solvents for HPLC & Spectrophotometry; Solvents for Spectrophotometry; C6 to C7; Carbonyl Compounds; Esters; Esters Chromatography; Alpha Sort; Chemical Class; DAlphabetic; DID - DIN Analytical Standards; Food & Beverage Standards; Organic Acids; Volatiles/ Semivolatiles. Its EINECS number is 202-464-1. This chemical's molecular formula is C6H10O4 and molecular weight is 146.14. What's more, its systematic name is diethyl ethanedioate. Its classification code is Skin / Eye Irritant. It is mainly used as an intermediate for phenobarbital, azathioprine, sulfadoxine-pyrimethamine and so on in the pharmaceutical industry. It is also used as a plastic promoter, dyes intermediates and as solvent of cellulose esters, spices. It should be sealed and stored in a cool, ventilated and dry place. Moreover, it should be protected from oxides, acids, bases, heat and fire.
Physical properties of Diethyl oxalate are: (1)ACD/LogP: 0.73; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 2.1; (6)ACD/BCF (pH 7.4): 2.1; (7)ACD/KOC (pH 5.5): 59.17; (8)ACD/KOC (pH 7.4): 59.17; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.41; (14)Molar Refractivity: 33.39 cm3; (15)Molar Volume: 134.5 cm3; (16)Polarizability: 13.23×10-24cm3; (17)Surface Tension: 32.1 dyne/cm; (18)Density: 1.086 g/cm3; (19)Flash Point: 75.6 °C; (20)Enthalpy of Vaporization: 42.16 kJ/mol; (21)Boiling Point: 185.4 °C at 760 mmHg; (22)Vapour Pressure: 0.698 mmHg at 25°C.
Preparation: this chemical can be prepared by oxalic acid and ethanol by heating. This reaction will need reagent Fe(SO4)3 ·xH2O and solvent toluene with the reaction time of 1.2 hours. The yield is about 96%.
Uses of Diethyl oxalate: it can be used to produce oxo-(2-oxo-tetrahydro-furan-3-yl)-acetic acid ethyl ester at the temperature of 0 - 20 °C. It will need reagent sodium ethoxide and solvent ethanol. The yield is about 96%.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed. It is irritating to the eyes. You should not breathe gas/fumes/vapor/spray (appropriate wording to be specified by the manufacturer).
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1S/C6H10O4/c1-3-9-5(7)6(8)10-4-2/h3-4H2,1-2H3
(2)InChIKey: WYACBZDAHNBPPB-UHFFFAOYSA-N
(3)Canonical SMILES: CCOC(=O)C(=O)OCC
The toxicity data is as follows:
Organism Test Type Route Reported Dose (Normalized Dose) Effect Source mouse LD50 oral 2gm/kg (2000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)