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| CAS No.: | 58729-31-0 |
|---|---|
| Name: | ETHYL THIOMORPHOLINE-3-CARBOXYLATE |
| Article Data: | 9 |
| Molecular Structure: | |
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|
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| Formula: | C7H13NO2S |
| Molecular Weight: | 175.252 |
| Synonyms: | Ethyl 3-thiomorpholinecarboxylate; |
| Density: | 1.122 g/cm3 |
| Melting Point: | 118 °C |
| Boiling Point: | 261.842 °C at 760 mmHg |
| Flash Point: | 112.2 °C |
| Hazard Symbols: |
 C
|
| PSA: | 63.63000 |
| LogP: | 0.58330 |
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Specification
The 3-Thiomorpholinecarboxylicacid, ethyl ester, with the CAS registry number of 58729-31-0, is also known as Thiomorpholine-3-carboxylic acid ethyl ester. This chemical's molecular formula is C7H13NO2S and molecular weight is 175.25. What's more, its systematic name is called Ethyl thiomorpholine-3-carboxylate.
Physical properties about 3-Thiomorpholinecarboxylicacid, ethyl ester are: (1)CD/LogP: -0.04; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 42; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 63.63 Å2; (13)Index of Refraction: 1.495; (14)Molar Refractivity: 45.54 cm3; (15)Molar Volume: 156.084 cm3; (16)Surface Tension: 36.979 dyne/cm; (17)Density: 1.123 g/cm3; (18)Flash Point: 112.158 °C; (19)Enthalpy of Vaporization: 49.96 kJ/mol; (20)Boiling Point: 261.842 °C at 760 mmHg; (21)Vapour Pressure: 0.011 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C1CSCCN1
(2) InChI: InChI=1/C7H13NO2S/c1-2-10-7(9)6-5-11-4-3-8-6/h6,8H,2-5H2,1H3
(3) InChIKey: PGSDSYPPZAPZCW-UHFFFAOYAE