CAS No.4695-31-2,2-MERCAPTOISOBUTYRIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	4695-31-2
Name:	2-MERCAPTOISOBUTYRIC ACID
Article Data:	20

Formula:	C₄H₈O₂S
Molecular Weight:	120.172
Synonyms:	Propionicacid, 2-mercapto-2-methyl- (7CI,8CI);2-Mercapto-2-methylpropanoic acid;a-Mercaptoisobutyric acid;
EINECS:	225-159-5
Density:	1.163 g/cm³
Melting Point:	59-64 °C
Boiling Point:	214.2 °C at 760 mmHg
Flash Point:	83.3 °C
Appearance:	colourless solid
Hazard Symbols:	Xi
Risk Codes:	41
Safety:	26-39
PSA:	76.10000
LogP:	0.77940

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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