Basic information
- Name:
Acetic acid,2,2'-thiobis-, 1,1'-diethyl ester
- Superlist Name:
- Diethyl 2,2'-thiodiacetate
- CAS No.:
925-47-3
- Molecular Structure:
- Formula:
- C8H14O4S
- Molecular Weight:
- 206.26
- Synonyms:
- Aceticacid, 2,2'-thiobis-, diethyl ester (9CI);Acetic acid, thiodi-, diethyl ester(6CI,7CI,8CI);Bis(carbethoxymethyl) sulfide;Diethyl thiodiglycolate;NSC 12576;
- EINECS:
- 213-117-9
- Density:
- 1.136 g/cm3
- Melting Point:
- 69-72 °C(lit.)
- Boiling Point:
- 261.5 °C at 760 mmHg
- Flash Point:
- 111.8°C
- Hazard Symbols:
Xi- Risk Codes:
- 36/37/38
- Safety Description:
- 26-36 Details
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Specification
The Diethyl 2,2'-thiodiacetate with the cas number 925-47-3, is also called acetic acid, 2,2'-thiobis-, diethyl ester. Its molecular formula is C8H14O4S. The EINECS registry number is 213-117-9. This chemical should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 2.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 2.31; (5)ACD/BCF (pH 5.5): 33.56; (6)ACD/BCF (pH 7.4): 33.56; (7)ACD/KOC (pH 5.5): 430.35; (8)ACD/KOC (pH 7.4): 430.35; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 77.9Å2; (13)Index of Refraction: 1.47; (14)Molar Refractivity: 50.65 cm3; (15)Molar Volume: 181.5 cm3; (16)Polarizability: 20.08×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Enthalpy of Vaporization: 49.93 kJ/mol; (19)Vapour Pressure: 0.0115 mmHg at 25°C.
Preparation: This chemical can be prepared by the reaction of ethanol and sulfanediyl-bis-acetic acid.
This reaction needs reagent HCl.
Uses: This chemical can react with oxalic acid diethyl ester, to product 3,4-dihydroxy-thiophene-2,5-dicarboxylic acid diethyl ester.
This reaction needs reagent EtONa and solvent ethanol. The yield is 72%.
When you are using this chemical, please be cautious about it as the following: (1)Irritating to eyes, respiratory system and skin; (2) In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (3)Wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CSCC(=O)OCC
(2)InChI: InChI=1/C8H14O4S/c1-3-11-7(9)5-13-6-8(10)12-4-2/h3-6H2,1-2H3