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| CAS No.: | 89250-26-0 |
|---|---|
| Name: | 2-(CHLOROMETHYL)-4-(4-NITROPHENYL)-1,3-THIAZOLE |
| Molecular Structure: | |
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| Formula: | C10H7ClN2O2S |
| Molecular Weight: | 254.697 |
| Synonyms: | Thiazole,2-(chloromethyl)-4-(p-nitrophenyl)- (5CI); |
| EINECS: | 2017-001-1 |
| Density: | 1.439 g/cm3 |
| Melting Point: | 154.5 °C |
| Boiling Point: | 406.2 °C at 760 mmHg |
| Flash Point: | 199.5 °C |
| Risk Codes: | 34 |
| Safety: | 22-26-36/37/39-45 |
| PSA: | 86.95000 |
| LogP: | 3.98030 |
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Specification
The Thiazole,2-(chloromethyl)-4-(4-nitrophenyl)-, with the CAS registry number 89250-26-0, is also known as Thiazole,2-(chloromethyl)-4-(p-nitrophenyl)- (5CI). This chemical's molecular formula is C10H7ClN2O2S and molecular weight is 254.69. Its systematic name is called 2-(chloromethyl)-4-(4-nitrophenyl)-1,3-thiazole.
Physical properties of Thiazole,2-(chloromethyl)-4-(4-nitrophenyl)-: (1)ACD/LogP: 2.71; (2)ACD/LogD (pH 5.5): 2.71; (3)ACD/LogD (pH 7.4): 2.71; (4)ACD/BCF (pH 5.5): 67.28; (5)ACD/BCF (pH 7.4): 67.28; (6)ACD/KOC (pH 5.5): 707.95; (7)ACD/KOC (pH 7.4): 707.95; (8)#H bond acceptors: 4; (9)#Freely Rotating Bonds: 3; (10)Index of Refraction: 1.638; (11)Molar Refractivity: 63.63 cm3; (12)Molar Volume: 176.9 cm3; (13)Surface Tension: 58.1 dyne/cm; (14)Density: 1.439 g/cm3; (15)Flash Point: 199.5 °C; (16)Enthalpy of Vaporization: 63.23 kJ/mol; (17)Boiling Point: 406.2 °C at 760 mmHg; (18)Vapour Pressure: 1.95E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: ClCc2nc(c1ccc([N+]([O-])=O)cc1)cs2
(2)InChI: InChI=1/C10H7ClN2O2S/c11-5-10-12-9(6-16-10)7-1-3-8(4-2-7)13(14)15/h1-4,6H,5H2
(3)InChIKey: LEBRGKZHLICZCZ-UHFFFAOYAV