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Home> Encyclopedia > Hot Product Listed 4   > 4-(4-Bromophenyl)thiazole
1826-20-6 structure

4-(4-Bromophenyl)thiazole

Iupac Name:4-(4-bromophenyl)-1,3-thiazole
CAS No.:1826-20-6
Molecular Weight:240.118
Molecular Formula:C9H6BrNS (isomer)
Properties
Density
1.563
Boiling Point
344.3°C at 760 mmHg
Vapour
0.000133mmHg at 25°C
Refractive Index
1.635
Flash Point
162°C
HS Code
2934100090
Safety and Handling
Specification

The 4-(4-Bromophenyl)thiazole, with the CAS registry number 1826-20-6, is also known as Thiazole,4-(4-bromophenyl)-. This chemical's molecular formula is C9H6BrNS and molecular weight is 240.12. What's more, its systematic name is called 4-(4-Bromophenyl)-1,3-thiazole.

Physical properties about 4-(4-Bromophenyl)thiazole are: (1) ACD/LogP: 3.10; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 3.1; (4) ACD/LogD (pH 7.4): 3.1; (5) ACD/BCF (pH 5.5): 134.01; (6) ACD/BCF (pH 7.4): 134.03; (7) ACD/KOC (pH 5.5): 1159.32; (8) ACD/KOC (pH 7.4): 1159.5; (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: 1.635; (14) Molar Refractivity: 55.01 cm3; (15) Molar Volume: 153.6 cm3; (16) Surface Tension: 49.9 dyne/cm; (17) Density: 1.563 g/cm3; (18) Flash Point: 162 °C; (19) Enthalpy of Vaporization: 56.5 kJ/mol; (20) Boiling Point: 344.3 °C at 760 mmHg; (21)Vapour Pressure: 0.000133 mmHg at 25 °C. 

You can still convert the following datas into molecular structure:
(1) SMILES: Brc2ccc(c1ncsc1)cc2
(2) InChI: InChI=1/C9H6BrNS/c10-8-3-1-7(2-4-8)9-5-12-6-11-9/h1-6H
(3) InChIKey: SZHUYYAEKCCJAR-UHFFFAOYAH

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Synthesis Route
Precursor and Product
precursor:
99-73-0
99-73-0
115-08-2
115-08-2
Computational chemical data
  • Molecular Weight:240.118g/mol
  • Molecular Formula:C9H6BrNS
  • Compound Is Canonicalized:True
  • Exact Mass:238.94
  • Monoisotopic Mass:238.94
  • Complexity:146
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:41.1A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYByAABAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHARAAAABrAiFXgS0gZIIEAik AyRjRACC8KBxCjwIyDQ4JLgIIKKgkRGEIAhggAAIihcQgIAOAgAAAAAAAAAEAAAAAAAAAAAAAAAA AA==
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Recommended Suppliers
  • Tel:86-571-88938639
  • Fax:86-571-88938652
  • Tel:+86-0592-5567629
  • Fax:+86-0592-5567629
  • Tel:86-755-33239182
  • Fax:86-755-33233381
  • Tel:86-311-69010560
  • Fax:86-311-69010560
  • Tel:+49-(421)-2208-403
  • Fax:+49-(421)-2208-409
  • Tel:1 866 472 9441
  • Fax:1 886 623 7408
  • Tel:0086-21-50563169
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  • Tel:+86-(519)-8522-6837
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