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CAS No.: | 957346-62-2 |
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Name: | 5-BROMOTHIAZOLE-2-CARBOXYLIC ACID |
Article Data: | 2 |
Molecular Structure: | |
Formula: | C4H2BrNO2S |
Molecular Weight: | 208.03 |
Synonyms: | 5-Bromothiazole-2-carboxylicacid; |
Density: | 2.063 g/cm3 |
Boiling Point: | 372.505 °C at 760 mmHg |
Flash Point: | 179.085 °C |
PSA: | 78.43000 |
LogP: | 1.60380 |
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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