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64-67-5

Basic Information
CAS No.: 64-67-5
Name: Diethyl sulfate
Molecular Structure:
Molecular Structure of 64-67-5 (Diethyl sulfate)
Formula: C4H10O4S
Molecular Weight: 154.1848
Synonyms: Ethylsulfate (Et2SO4) (6CI);Diethyl sulphate;Ethyl sulfate;NSC 56380;
EINECS: 200-589-6
Density: 1.201 g/cm3
Melting Point: -24 °C
Boiling Point: 208 °C at 760 mmHg
Flash Point: 78.3 °C
Solubility: 5 g/L (20 ºC)
Appearance: highly toxic and likely carcinogenic chemical compound
Hazard Symbols: ToxicT
Risk Codes: 45-46-20/21/22-34
Safety: 53-45
Transport Information: UN 1594
PSA: 60.98000
LogP: 1.38500
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    Diethyl sulfate CAS No.: 64-67-5 English name: Diethyl sulfate Melting point : -24 °C Boiling point : 208 °C (lit.) Density : 1.177 g/mL at 25 °C (lit.) Melting point : -24 °C Boiling point : 208 °C (lit.) Densit

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    Diethyl sulfate

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    64-67-5 Application:Diethyl sulfate

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Consensus Reports

NTP 10th Report on Carcinogens. IARC Cancer Review: Group 2A IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 7 , 1987,p. 198.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Sufficient Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 4 , 1974,p. 277.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . EPA Genetic Toxicology Program. Community Right-To-Know List. Reported in EPA TSCA Inventory.

Standards and Recommendations

DFG MAK: DFG TRK: Animal Carcinogen, Human Suspected Carcinogen
DOT Classification:  6.1; Label: Poison

Specification

The Diethyl sulfate, with the CAS registry number 64-67-5 and EINECS registry number 200-589-6, is also known as sulfuric acid, diethyl ester. And the molecular formula of this chemical is C4H10O4S. It is a kind of colorless liquid with a peppermint odor, and also sensitive to moisture. What's more, It should be stored in the refrigerator.

The physical properties of Diethyl sulfate are as following: (1)ACD/LogP: 1.14; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.14; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 4.33; (6)ACD/BCF (pH 7.4): 4.33; (7)ACD/KOC (pH 5.5): 99.35; (8)ACD/KOC (pH 7.4): 99.35; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 60.98 Å2; (13)Index of Refraction: 1.425; (14)Molar Refractivity: 32.85 cm3; (15)Molar Volume: 128.3 cm3; (16)Polarizability: 13.02×10-24cm3; (17)Surface Tension: 35.7 dyne/cm; (18)Density: 1.201 g/cm3; (19)Flash Point: 78.3 °C; (20)Enthalpy of Vaporization: 42.61 kJ/mol; (21)Boiling Point: 208 °C at 760 mmHg; (22)Vapour Pressure: 0.315 mmHg at 25°C.

Preparation and uses of Diethyl sulfate: It can be prepared by various of method: (1)Alcohol reacts with sulfuric acid; (2)Ether reacts with chlorosulfonic acid; (3)Heat ethyl Sulfate; (4)Ethylene reactswith sulfuric acid. In addition, Diethyl sulfate is used as an alkylating agent to prepare ethyl derivatives of phenols, amines, and thiols.

You should be cautious while dealing with this chemical. It is a highly toxic and likely carcinogenic chemical compoundis, and also  harmful by inhalation, in contact with skin and if swallowed. It is may also cause burns and heritable genetic damage.  Therefore, you had better take the following instructions: Avoid exposure - obtain special instruction before use; In case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(OCC)OCC
(2)InChI: InChI=1/C4H10O4S/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
(3)InChIKey: DENRZWYUOJLTMF-UHFFFAOYAR

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 647mg/kg (647mg/kg)   National Technical Information Service. Vol. PB214-270,
rabbit LD50 skin 600uL/kg (0.6mL/kg)   Union Carbide Data Sheet. Vol. 12/30/1971,
rat LCLo inhalation 250ppm/4H (250ppm)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.
rat LD50 oral 880mg/kg (880mg/kg)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 60, 1949.
rat LD50 subcutaneous 350mg/kg (350mg/kg)   Zeitschrift fuer Krebsforschung. Vol. 74, Pg. 241, 1970.