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2-Mercaptoisobutyric acid

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Name

2-Mercaptoisobutyric acid

EINECS 225-159-5
CAS No. 4695-31-2 Density 1.163 g/cm3
PSA 76.10000 LogP 0.77940
Solubility N/A Melting Point 59-64 °C
Formula C4H8O2S Boiling Point 214.2 °C at 760 mmHg
Molecular Weight 120.172 Flash Point 83.3 °C
Transport Information N/A Appearance colourless solid
Safety 26-39 Risk Codes 41
Molecular Structure Molecular Structure of 4695-31-2 (2-MERCAPTOISOBUTYRIC ACID) Hazard Symbols Xi
Synonyms

Propionicacid, 2-mercapto-2-methyl- (7CI,8CI);2-Mercapto-2-methylpropanoic acid;a-Mercaptoisobutyric acid;

Article Data 20

2-Mercaptoisobutyric acid Specification

This chemical is called Propanoic acid, 2-mercapto-2-methyl-, and it cam also be named as Mercaptoisobutyric acid. With the CAS registry number of this chemical is 4695-31-2, its product categories are Metal Isotopes; Sulfur & Selenium Compounds. Additionally, this chemical is soft colourless solid.

Other characteristics of the Propanoic acid, 2-mercapto-2-methyl- can be summarised as followings: (1)ACD/LogP: 0.79; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.21; (4)ACD/LogD (pH 7.4): -2.73; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 30 cm3; (15)Molar Volume: 103.2 cm3; (16)Polarizability: 11.89×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.163 g/cm3; (19)Flash Point: 83.3 °C; (20)Enthalpy of Vaporization: 49.64 kJ/mol; (21)Boiling Point: 214.2 °C at 760 mmHg; (22)Vapour Pressure: 0.0613 mmHg at 25°C.

Uses of this chemical: The Propanoic acid, 2-mercapto-2-methyl- could react with 2-fluoro-5-nitro-aniline, and obtain the 2,2-dimethyl-6-nitro-4H-benzo[1,4]thiazin-3-one. This reaction needs the reagent of K2CO3, and the solvent of dimethylformamide. The yield is 40 %. In addition, this reaction should be taken for 18 hours at the temperature of 100 °C.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(O)C(S)(C)C
2.InChI: InChI=1/C4H8O2S/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
3.InChIKey: JTMBCYAUSCBSEY-UHFFFAOYAN

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