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221322-07-2

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Basic Information
CAS No.: 221322-07-2
Name: 2-(2,2-DIMETHYL-PROPIONYLOXYMETHYL)-THIAZOLE-4-CARBOXYLIC ACID
Article Data: 4
Molecular Structure:
Molecular Structure of 221322-07-2 (2-(2,2-DIMETHYL-PROPIONYLOXYMETHYL)-THIAZOLE-4-CARBOXYLIC ACID)
Formula: C10H13NO4S
Molecular Weight: 243.28
Synonyms: 2-(2,2-Dimethylpropionyloxymethyl)thiazole-4-carboxylic acid;
Density: 1.301 g/cm3
Boiling Point: 380.791 °C at 760 mmHg
Flash Point: 184.096 °C
PSA: 104.73000
LogP: 1.93060
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Specification

The cas register number of 2-(2,2-Dimethylpropionyloxymethyl)thiazole-4-carboxylic acid is 221322-07-2. It also can be called as 4-Thiazolecarboxylicacid, 2-[(2,2-dimethyl-1-oxopropoxy)methyl]- and the Systematic name about this chemical is 2-(2,2-dimethylpropanoyloxymethyl)thiazole-4-carboxylic acid.

Physical properties about 2-(2,2-Dimethylpropionyloxymethyl)thiazole-4-carboxylic acid are: (1)ACD/LogP: 2.20; (2)ACD/LogD (pH 7.4): -1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 3; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 104.73Å2; (11)Index of Refraction: 1.549; (12)Molar Refractivity: 59.48 cm3; (13)Molar Volume: 187.041 cm3; (14)Polarizability: 23.58x10-24cm3; (15)Surface Tension: 51.999 dyne/cm; (16)Enthalpy of Vaporization: 66.348 kJ/mol; (17)Boiling Point: 380.791 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)C(=O)OCc1nc(cs1)C(=O)O
(2)InChI: InChI=1/C10H13NO4S/c1-10(2,3)9(14)15-4-7-11-6(5-16-7)8(12)13/h5H,4H2,1-3H3,(H,12,13) 
(3)InChIKey: UFIUMDMAMPMTQG-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C10H13NO4S/c1-10(2,3)9(14)15-4-7-11-6(5-16-7)8(12)13/h5H,4H2,1-3H3,(H,12,13) 
(5)Std. InChIKey: UFIUMDMAMPMTQG-UHFFFAOYSA-N