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CAS No.: | 52829-53-5 |
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Name: | 4-(BROMOMETHYL)-1,3-THIAZOLE |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C4H4BrNS |
Molecular Weight: | 178.05 |
Synonyms: | 4-(Bromomethyl)thiazole; |
Density: | 1.752 g/cm3 |
Boiling Point: | 228.605 °C at 760 mmHg |
Flash Point: | 92.057 °C |
PSA: | 41.13000 |
LogP: | 2.03800 |
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The Thiazole,4-(bromomethyl)-, with CAS registry number 52829-53-5, is also named as 4-(Bromomethyl)thiazole. Its systematic name is 4-(bromomethyl)-1,3-thiazole and its molecular formula is C4H4BrNS. Besides, it belongs to the product categories Methyl Halides; Thiazoles, Isothiazoles & Benzothiazoles; Thiazoles; Methyl Halides; Thiazoles, Isothiazoles & Benzothiazoles.
Physical properties of Thiazole,4-(bromomethyl)- are: (1)ACD/LogP: 1.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 4; (6)ACD/BCF (pH 7.4): 4; (7)ACD/KOC (pH 5.5): 99; (8)ACD/KOC (pH 7.4): 99; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 41.13 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 35.377 cm3; (15)Molar Volume: 101.629 cm3; (16)Polarizability: 14.024×10-24cm3; (17)Surface Tension: 52.476 dyne/cm; (18)Density: 1.752 g/cm3; (19)Flash Point: 92.057 °C; (20)Enthalpy of Vaporization: 44.629 kJ/mol; (21)Boiling Point: 228.605 °C at 760 mmHg; (22)Vapour Pressure: 0.11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: BrCc1ncsc1
(2)InChI: InChI=1/C4H4BrNS/c5-1-4-2-7-3-6-4/h2-3H,1H2
(3)InChIKey: ZEQYITAZUKBNKO-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C4H4BrNS/c5-1-4-2-7-3-6-4/h2-3H,1H2
(5)Std. InChIKey: ZEQYITAZUKBNKO-UHFFFAOYSA-N