4-(4-Bromophenyl)-2-thiazolethiol - ≥97% , CAS No.2103-95-9

CAS: 2103-95-9 Cat. No.: B468939 Formula: C₉H₆BrNS₂ Molecular Weight: 272.18 EC Number: 622-640-5

GRADE & PURITY ≥97%

Synonyms

4-(4-BROMOPHENYL)-3H-1,3-THIAZOLE-2-THIONE | 4-(4-bromophenyl)thiazole-2(3H)-thione | 2(3H)-Thiazolethione, 4-(4-bromophenyl)- | E81965 | 4-(4-bromophenyl)-2,3-dihydro-1,3-thiazole-2-thione | BDBM50268688 | SCHEMBL6174249 | J-013786 | 4-(4-Bromophenyl)-2-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-(4-BROMOPHENYL)-3H-1,3-THIAZOLE-2-THIONE | 4-(4-bromophenyl)thiazole-2(3H)-thione | 2(3H)-Thiazolethione, 4-(4-bromophenyl)- | E81965 | 4-(4-bromophenyl)-2,3-dihydro-1,3-thiazole-2-thione | BDBM50268688 | SCHEMBL6174249 | J-013786 | 4-(4-Bromophenyl)-2-

Specifications & Purity

≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504767125
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767125
• Canonical Smiles: C1=CC(=CC=C1C2=CSC(=S)N2)Br
• IUPAC Name: 4-(4-bromophenyl)-3H-1,3-thiazole-2-thione
• InChIKey: QNNMMIMBOFCDQK-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrNS2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)
• Isomeric SMILES: C1=CC(=CC=C1C2=CSC(=S)N2)Br
• WGK Germany: 3
• Molecular Weight: 272.18
• Reaxy-Rn: 153635
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=153635&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Bromobenzenes
• Alternative Parents: Aryl bromides Thiazoles Heteroaromatic compounds Azacyclic compounds Organosulfur compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Bromobenzene - Aryl halide - Aryl bromide - Heteroaromatic compound - Thiazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as bromobenzenes. These are organic compounds containing a bromine atom attached to a benzene ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 220-224 °C
• Molecular Weight: 272.200 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 270.913 Da
• Monoisotopic Mass: 270.913 Da
• Topological Polar Surface Area: 69.400 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 244.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1