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CAS No.: | 84611-22-3 |
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Name: | N-CHLOROACETYL-DL-HOMOCYSTEINE THIOLACTONE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C6H8ClNO2S |
Molecular Weight: | 193.654 |
Synonyms: | 2-Chloro-N-(2-oxothiolan-3-yl)acetamide; |
EINECS: | 1312995-182-4 |
Density: | 1.406 g/cm3 |
Boiling Point: | 456.171 °C at 760 mmHg |
Flash Point: | 229.684 °C |
PSA: | 71.47000 |
LogP: | 0.76440 |
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The 2-Chloro-N-(tetrahydro-2-oxo-3-thienyl)acetamide, with the CAS registry number 84611-22-3, is also known as Acetamide, 2-chloro-N-(tetrahydro-2-oxo-3-thienyl)-. It belongs to the product categories of Amines; Aromatics; Heterocycles; Impurities; Intermediates & Fine Chemicals; Pharmaceuticals; Sulfur & Selenium Compounds. This chemical's molecular formula is C6H8ClNO2S and molecular weight is 193.00. What's more, both its IUPAC name and systematic name are the same which is called 2-Chloro-N-(2-oxothiolan-3-yl)acetamide.
Physical properties about 2-Chloro-N-(tetrahydro-2-oxo-3-thienyl)acetamide are: (1)ACD/LogP: 0.278; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.28; (4)ACD/LogD (pH 7.4): 0.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 33.73; (8)ACD/KOC (pH 7.4): 33.73; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 71.47 Å2; (13)Index of Refraction: 1.559; (14)Molar Refractivity: 44.49 cm3; (15)Molar Volume: 137.73 cm3; (16)Surface Tension: 51.29 dyne/cm; (17)Density: 1.406 g/cm3; (18)Flash Point: 229.684 °C; (19)Enthalpy of Vaporization: 71.607 kJ/mol; (20)Boiling Point: 456.171 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
Preparation of 2-Chloro-N-(tetrahydro-2-oxo-3-thienyl)acetamide: this chemical can be prepared by chloroacetyl chloride with homocysteine thiolactone hydrochloride. This reaction needs reagent triethylamine and solvent CHCl3 at ambient temperature. The yield is 78.5 %.
Uses of 2-Chloro-N-(tetrahydro-2-oxo-3-thienyl)acetamide: it is used to produce other chemicals. For example, it can react with mercaptoacetic acid to get [(2-Oxo-tetrahydro-thiophen-3-ylcarbamoyl)-methylsulfanyl]-acetic acid. The reaction occurs with reagent sodium hydroxide. The reaction time is 3 hours. The yield is 78.5 %.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C1SCCC1NC(=O)CCl
(2) InChI: InChI=1S/C6H8ClNO2S/c7-3-5(9)8-4-1-2-11-6(4)10/h4H,1-3H2,(H,8,9)
(3) InChIKey: OSXVVUUZQNPXHC-UHFFFAOYSA-N