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5-Bromothiazole-2-carboxylic acid

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Name

5-Bromothiazole-2-carboxylic acid

EINECS N/A
CAS No. 957346-62-2 Density 2.063 g/cm3
PSA 78.43000 LogP 1.60380
Solubility N/A Melting Point N/A
Formula C4H2BrNO2S Boiling Point 372.505 °C at 760 mmHg
Molecular Weight 208.03 Flash Point 179.085 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 957346-62-2 (5-BROMOTHIAZOLE-2-CARBOXYLIC ACID) Hazard Symbols N/A
Synonyms

5-Bromothiazole-2-carboxylicacid;

Article Data 2

5-Bromothiazole-2-carboxylic acid Specification

The 5-Bromothiazole-2-carboxylic acid is an organic compound with the formula C4H2BrNO2S. The IUPAC name of this chemical is 5-bromo-1,3-thiazole-2-carboxylic acid. With the CAS registry number 957346-62-2, it is also named as 2-Thiazolecarboxylicacid, 5-bromo-. In addition, the molecular weight is 208.03.

The other characteristics of 5-Bromothiazole-2-carboxylic acid can be summarized as: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 78.43 Å2; (11)Index of Refraction: 1.663; (12)Molar Refractivity: 37.349 cm3; (13)Molar Volume: 100.851 cm3; (14)Polarizability: 14.806×10-24 cm3; (15)Surface Tension: 75.422 dyne/cm; (16)Enthalpy of Vaporization: 65.372 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C; (18)Rotatable Bond Count: 1; (19)Exact Mass: 206.898962; (20)MonoIsotopic Mass: 206.898962; (21)Topological Polar Surface Area: 78.4; (22)Heavy Atom Count: 9; (23)Complexity: 132.

People can use the following data to convert to the molecule structure. 
1. SMILES:c1c(sc(n1)C(=O)O)Br
2. InChI:InChI=1/C4H2BrNO2S/c5-2-1-6-3(9-2)4(7)8/h1H,(H,7,8)
3. InChIKey:BQRYPTVDLJGHAU-UHFFFAOYAE
4. InChI=1S/C4H2BrNO2S/c5-2-1-6-3(9-2)4(7)8/h1H,(H,7,8)
5. Std. InChIKey:BQRYPTVDLJGHAU-UHFFFAOYSA-N

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