2-BROMO-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID (40003-41-6)

The 2-Bromo-4-methylthiazole-5-carboxylic acid, with cas registry number 40003-41-6, belongs to the following product categories: (1)Building Blocks; (2)Halogenated Heterocycles; (3)Heterocyclic Building Blocks; (4)Thiazoles; (5)ThiazolesHeterocyclic Building Blocks. It has the systematic name of 2-bromo-4-methyl-1,3-thiazole-5-carboxylic acid.

Physical properties about this chemical are: (1)ACD/LogP: 2.06; (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: 67.43 Å²; (11)Index of Refraction: 1.639; (12)Molar Refractivity: 42.17 cm³; (13)Molar Volume: 117.1 cm³; (14)Polarizability: 16.71×10^-24cm³; (15)Surface Tension: 66.8 dyne/cm; (16)Enthalpy of Vaporization: 62.69 kJ/mol; (17)Vapour Pressure: 1.75E-05 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
The 2-Bromo-4-methylthiazole-5-carboxylic acid may cause sensitization by skin contact. When use it, wear suitable protective clothing and gloves.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1sc(Br)nc1C
(2)InChI: InChI=1/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
(3)InChIKey: HMSQZHBSTZZNGI-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C5H4BrNO2S/c1-2-3(4(8)9)10-5(6)7-2/h1H3,(H,8,9)
(5)Std. InChIKey: HMSQZHBSTZZNGI-UHFFFAOYSA-N