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CAS No.: | 7252-60-0 |
---|---|
Name: | (octylsulfanyl)acetic acid |
Article Data: | 9 |
Molecular Structure: | |
Formula: | C10H20O2S |
Molecular Weight: | 204.334 |
Synonyms: | Acetic acid, 2-(octylthio)-;(Octylsulfanyl)acetic acid; |
Density: | 1.01 g/cm3 |
Boiling Point: | 312.8 °C at 760 mmHg |
Flash Point: | 143 °C |
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The 2-Octylsulfanylacetic acid, with the CAS registry number 7252-60-0, is also known as Acetic acid, 2-(octylthio)-. This chemical's molecular formula is C10H20O2S and molecular weight is 204.33. What's more, its systematic name is (Octylsulfanyl)acetic acid.
Physical properties of 2-Octylsulfanylacetic acid are: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.25; (4)ACD/LogD (pH 7.4): 0.56; (5)ACD/BCF (pH 5.5): 12.15; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 70.81; (8)ACD/KOC (pH 7.4): 1.46; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.484; (14)Molar Refractivity: 57.93 cm3; (15)Molar Volume: 202.1 cm3; (16)Polarizability: 22.96×10-24 cm3; (17)Surface Tension: 38.1 dyne/cm; (18)Density: 1.01 g/cm3; (19)Flash Point: 143 °C; (20)Enthalpy of Vaporization: 60.9 kJ/mol; (21)Boiling Point: 312.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000113 mmHg at 25 °C.
Preparation: this chemical can be prepared by chloroacetic acid and octane-1-thiol. This reaction will need reagent potassium hydroxide and solvent ethanol. The yield is about 82%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCSCC(=O)O
(2)InChI: InChI=1S/C10H20O2S/c1-2-3-4-5-6-7-8-13-9-10(11)12/h2-9H2,1H3,(H,11,12)
(3)InChIKey: ZAUNEXPULNQGCU-UHFFFAOYSA-N