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| CAS No.: | 40003-41-6 |
|---|---|
| Name: | 2-BROMO-4-METHYL-1,3-THIAZOLE-5-CARBOXYLIC ACID |
| Article Data: | 10 |
| Molecular Structure: | |
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|
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| Formula: | C5H4BrNO2S |
| Molecular Weight: | 222.062 |
| Synonyms: | 2-Bromo-4-methylthiazole-5-carboxylic acid;2-Bromo-4-methyl-thiazole-5-carboxylic acid; |
| Density: | 1.895g/cm3 |
| Melting Point: | 158 °C (dec.) |
| Boiling Point: | 349.5 °C at 760 mmHg |
| Flash Point: | 165.2 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 43 |
| Safety: | 36/37 |
| PSA: | 78.43000 |
| LogP: | 1.91220 |
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Specification
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