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| CAS No.: | 1892-31-5 |
|---|---|
| Name: | THIOPROPIONIC ACID |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C3H6OS |
| Molecular Weight: | 90.146 |
| Synonyms: | Propionicacid, thio- (6CI,7CI,8CI);NSC 74249;Thiopropanoic acid;Thiopropionic acid; |
| EINECS: | 203-537-0 |
| Density: | 1.01 g/cm3 |
| Boiling Point: | 109.4 °C at 760 mmHg |
| Flash Point: | 19.9 °C |
| PSA: | 55.87000 |
| LogP: | 0.85280 |
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- Total:12 Page 1 of 1 1
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Specification
The Propanethioicacid (9CI), with the CAS registry number 1892-31-5, is also known as Thiopropionic acid. Its EINECS registry number is 203-537-0. This chemical's molecular formula is C3H6OS and molecular weight is 90.14. What's more, its systematic name and its IUPAC name are the same which is called Propanethioic S-acid.
Physical properties about Propanethioicacid (9CI): (1)ACD/LogP: 0.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -2.45; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.55; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.37 Å2; (13)Index of Refraction: 1.447; (14)Molar Refractivity: 23.87 cm3; (15)Molar Volume: 89.2 cm3; (16)Surface Tension: 29.7 dyne/cm; (17)Density: 1.01 g/cm3; (18)Flash Point: 19.9 °C; (19)Enthalpy of Vaporization: 34.81 kJ/mol; (20)Boiling Point: 109.4 °C at 760 mmHg; (21)Vapour Pressure: 24.9 mmHg at 25 °C.
Uses of Propanethioicacid (9CI): it is used to produce other chemicals. For example, it is used to produce 3-Benzoyl-2-propionylthiomethylpropionic acid. The reaction occurs with reagent Potassium carbonate and solvents Dimethyl formamide, H2O at temperature of 30 °C for 2.5 hours. The yield is 68.1 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: O=C(S)CC
(2) InChI: InChI=1/C3H6OS/c1-2-3(4)5/h2H2,1H3,(H,4,5)
(3) InChIKey: KOODSCBKXPPKHE-UHFFFAOYAV