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CAS No.: | 133944-74-8 |
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Name: | 2-((Ethoxythioxo methyl)thio)-2-methylpropanoic acid |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C7H12O3S2 |
Molecular Weight: | 208.302 |
Synonyms: | 2-Ethoxycarbothioylsulfanyl-2-methylpropanoic acid; |
Density: | 1.3±0.1 g/cm3 |
Melting Point: | 101.5-103 °C(Solv: water (7732-18-5)) |
Boiling Point: | 320.3±25.0 °C at 760 mmHg |
Flash Point: | 147.5±23.2 °C |
PSA: | 110.63000 |
LogP: | 1.75950 |
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The 2-((Ethoxythioxo methyl)thio)-2-methylpropanoic acid, with the CAS registry number 133944-74-8, is also known as 2-((Ethoythioxo methyl)thio)-isobutyric acid. This chemical's molecular formula is C7H12O3S2 and molecular weight is 208.30. What's more, both its IUPAC name and systematic name are the same which is called 2-Ethoxycarbothioylsulfanyl-2-methylpropanoic acid.
Physical properties about 2-((Ethoxythioxo methyl)thio)-2-methylpropanoic acid are: (1)ACD/LogP: 2.40±0.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.17; (4)ACD/LogD (pH 7.4): -1.28; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.29; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 103.92 Å2; (13)Index of Refraction: 1.56; (14)Molar Refractivity: 53.0±0.3 cm3; (15)Molar Volume: 164.1±3.0 cm3; (16)Polarizability: 21.0±0.5×10-24cm3; (17)Surface Tension: 53.8±3.0 dyne/cm; (18)Density: 1.3±0.1 g/cm3; (19)Flash Point: 147.5±23.2 °C; (20)Enthalpy of Vaporization: 61.8±6.0 kJ/mol; (21)Boiling Point: 320.3±25.0 °C at 760 mmHg; (22)Vapour Pressure: 0.0±1.5 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCOC(=S)SC(C)(C)C(=O)O
(2) InChI: InChI=1S/C7H12O3S2/c1-4-10-6(11)12-7(2,3)5(8)9/h4H2,1-3H3,(H,8,9)
(3) InChIKey: FBDXTAKUEUFSGH-UHFFFAOYSA-N