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| CAS No.: | 20949-84-2 |
|---|---|
| Name: | 4-FORMYL-2-METHYLTHIAZOLE |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C5H5NOS |
| Molecular Weight: | 127.167 |
| Synonyms: | 2-Methyl-1,3-thiazole-4-carboxaldehyde;2-Methyl-4-formylthiazole;2-Methyl-4-thiazolecarboxaldehyde; |
| EINECS: | 687-053-9 |
| Density: | 1.27 g/cm3 |
| Melting Point: | 56-58 °C |
| Boiling Point: | 219 °C at 760 mmHg |
| Flash Point: | 86.2 °C |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22 |
| PSA: | 58.20000 |
| LogP: | 1.26400 |
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Specification
The 4-Thiazolecarboxaldehyde,2-methyl-, with CAS registry number 20949-84-2, belongs to the following product categories: (1)Building Blocks; (2)Thiazole. It has the systematic name of 2-methyl-1,3-thiazole-4-carbaldehyde. Besides this, it is also called 4-Formyl-2-methylthiazole. This chemical is harmful if swallowed. And the chemical formula of this chemical is C5H5NOS.
Physical properties of 4-Thiazolecarboxaldehyde,2-methyl-: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 1.47; (6)ACD/BCF (pH 7.4): 1.47; (7)ACD/KOC (pH 5.5): 45.89; (8)ACD/KOC (pH 7.4): 45.89; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 58.2 Å2; (13)Index of Refraction: 1.601; (14)Molar Refractivity: 34.3 cm3; (15)Molar Volume: 100 cm3; (16)Polarizability: 13.6×10-24cm3; (17)Surface Tension: 50.8 dyne/cm; (18)Density: 1.27 g/cm3; (19)Flash Point: 86.2 °C; (20)Enthalpy of Vaporization: 45.54 kJ/mol; (21)Boiling Point: 219 °C at 760 mmHg; (22)Vapour Pressure: 0.122 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc1nc(sc1)C
(2)InChI: InChI=1/C5H5NOS/c1-4-6-5(2-7)3-8-4/h2-3H,1H3
(3)InChIKey: AEHWVNPVEUVPMT-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C5H5NOS/c1-4-6-5(2-7)3-8-4/h2-3H,1H3
(5)Std. InChIKey: AEHWVNPVEUVPMT-UHFFFAOYSA-N