5-Bromo-1,3-benzenedithiol - ≥98%(GC) , CAS No.1219501-75-3

CAS: 1219501-75-3 Cat. No.: B152761 Molecular Weight: 221.13 EC Number: 691-460-7

GRADE & PURITY ≥98%(GC)

Synonyms

5-Bromo-1,3-benzenedithiol | 1-Bromo-3,5-dimercaptobenzene | MFCD08276291 | B2655 | DTXSID00659956 | GEO-04125 | AS-59429 | 1,3-Benzenedithiol, 5-bromo- | AKOS015834616 | SCHEMBL1975035 | 1219501-75-3 | T70152 | 5-bromobenzene-1,3-dithiol

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-Bromo-1, 3-benzenedithiol | 1-Bromo-3, 5-dimercaptobenzene | MFCD08276291 | B2655 | DTXSID00659956 | GEO-04125 | AS-59429 | 1, 3-Benzenedithiol, 5-bromo- | AKOS015834616 | SCHEMBL1975035 | 1219501-75-3 | T70152 | 5-bromobenzene-1, 3-dithiol

Specifications & Purity

≥98%(GC)

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥98%(GC)

Names and Identifiers

• Canonical Smiles: C1=C(C=C(C=C1S)Br)S
• IUPAC Name: 5-bromobenzene-1,3-dithiol
• InChIKey: AHHCKAJHIBGSHJ-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrS2/c7-4-1-5(8)3-6(9)2-4/h1-3,8-9H
• Isomeric SMILES: C1=C(C=C(C=C1S)Br)S
• Molecular Weight: 221.13
• Reaxy-Rn: 20213019
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=20213019&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Bromobenzenes Aryl bromides Thiols Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Halobenzene - Bromobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Arylthiol - Hydrocarbon derivative - Organosulfur compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Sensitivity: Heat Sensitive
• Melt Point(°C): 78 °C
• Molecular Weight: 221.100 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 219.902 Da
• Monoisotopic Mass: 219.902 Da
• Topological Polar Surface Area: 2.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 87.100
• 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