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5198-80-1

Basic Information
CAS No.: 5198-80-1
Name: 2-Bromo-4-fomylthiazole
Article Data: 13
Molecular Structure:
Molecular Structure of 5198-80-1 (2-Bromo-4-fomylthiazole)
Formula: C4H2BrNOS
Molecular Weight: 192.036
Synonyms: 2-Bromo-4-thiazolecarboxaldehyde;2-Bromo-4-fomylthiazole;2-Bromo-1,3-thiazole-4-carbaldehyde;
Density: 1.921 g/cm3
Melting Point: 132-135 °C
Boiling Point: 264.856 °C at 760 mmHg
Flash Point: 113.981 °C
Hazard Symbols: IrritantXi
Risk Codes: 22-41-43
Safety: 26-36/37-39
PSA: 58.20000
LogP: 1.71810
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    2-bromothiazol-4-carbaxaldehyde

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Specification

The 4-Thiazolecarboxaldehyde,2-bromo-, with the CAS registry number 5198-80-1, is also known as 2-Bromo-4-thiazolecarboxaldehyde. It belongs to the product categories of Aldehydes; Blocks; Bromides; Thiazoles; Building Blocks; Thiazole. This chemical's molecular formula is C4H2BrNOS and molecular weight is 192.03. What's more, its systematic name is 2-bromo-1,3-thiazole-4-carbaldehyde. It should be kept cold.

Physical properties of 4-Thiazolecarboxaldehyde,2-bromo- are: (1)ACD/LogP: 1.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 9; (6)ACD/BCF (pH 7.4): 9; (7)ACD/KOC (pH 5.5): 168; (8)ACD/KOC (pH 7.4): 168; (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: 1.666; (14)Molar Refractivity: 37.171 cm3; (15)Molar Volume: 99.987 cm3; (16)Polarizability: 14.736×10-24cm3; (17)Surface Tension: 61.615 dyne/cm; (18)Density: 1.921 g/cm3; (19)Flash Point: 113.981 °C; (20)Enthalpy of Vaporization: 50.275 kJ/mol; (21)Boiling Point: 264.856 °C at 760 mmHg; (22)Vapour Pressure: 0.009 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1c(nc(s1)Br)C=O
(2)Std. InChI: InChI=1S/C4H2BrNOS/c5-4-6-3(1-7)2-8-4/h1-2H
(3)Std. InChIKey: MNQVIZWWCRPZOK-UHFFFAOYSA-N