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CAS No.: | 7531-76-2 |
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Name: | 2-ACETYL-4,5-DIMETHYLTHIAZOLE |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C7H9NOS |
Molecular Weight: | 155.22 |
Synonyms: | 1-(4,5-Dimethylthiazol-2-yl)ethanone;2-Acetyl-4,5-dimethylthiazole;Ketone,4,5-dimethyl-2-thiazolyl methyl (7CI,8CI); |
Density: | 1.139 g/cm3 |
Boiling Point: | 259.5 °C at 760 mmHg |
Flash Point: | 110.8 °C |
PSA: | 58.20000 |
LogP: | 1.96250 |
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The systematic name of 2-Acetyl-4,5-dimethylthiazole is 1-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone. With the CAS registry number 7531-76-2, it is also named as Ethanone,1-(4,5-dimethyl-2-thiazolyl)-. The product's categories are Thiazoles, Isothiazoles & Benzothiazoles; Thiazoles, Isothiazoles & Benzothiazoles. In addition, its molecular formula is C7H9NOS and molecular weight is 155.22.
The other characteristics of 2-Acetyl-4,5-dimethylthiazole can be summarized as: (1)ACD/LogP: 1.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 1.29; (5)ACD/BCF (pH 5.5): 5.63; (6)ACD/BCF (pH 7.4): 5.63; (7)ACD/KOC (pH 5.5): 119.98; (8)ACD/KOC (pH 7.4): 119.98; (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: 1.534; (14)Molar Refractivity: 42.4 cm3; (15)Molar Volume: 136.2 cm3; (16)Polarizability: 16.81×10-24cm3; (17)Surface Tension: 41.1 dyne/cm; (18)Density: 1.139 g/cm3; (19)Flash Point: 110.8 °C; (20)Enthalpy of Vaporization: 49.72 kJ/mol; (21)Boiling Point: 259.5 °C at 760 mmHg; (22)Vapour Pressure: 0.0129 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(c1nc(c(s1)C)C)C
(2)InChI: InChI=1/C7H9NOS/c1-4-6(3)10-7(8-4)5(2)9/h1-3H3
(3)InChIKey: NQBBXAHMYZUTSW-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C7H9NOS/c1-4-6(3)10-7(8-4)5(2)9/h1-3H3
(5)Std. InChIKey: NQBBXAHMYZUTSW-UHFFFAOYSA-N