2-Bromothiophenol - ≥98% , CAS No.6320-02-1

CAS: 6320-02-1 Cat. No.: B101772 Molecular Weight: 189.07 Beilstein Registry Number: 2039769 EC Number: 228-665-4

GRADE & PURITY ≥98%

Synonyms

SCHEMBL48430 | 3,5-bis-(trifluoromethyl)benzoyl chloride | 3.alpha.,12.alpha.-Dihydroxy-5.beta.-chol-8(14)-en-24-oic acid | InChI=1/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H | UNII-CD6P4XJ7FQ | 2-bromo- | 2-bromo thiophenol | 2-Bromothiophenol | 2-bromo-thiophen

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

2-Bromothiophenol (2-Bromobenzenethiol) reacts with 4-(4-bromo-3-nitro-phenyl)morpholine to form nitro-sulphide

Specifications

Synonyms

SCHEMBL48430 | 3, 5-bis-(trifluoromethyl)benzoyl chloride | 3.alpha., 12.alpha.-Dihydroxy-5.beta.-chol-8(14)-en-24-oic acid | InChI=1/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4, 8H | UNII-CD6P4XJ7FQ | 2-bromo- | 2-bromo thiophenol | 2-Bromothiophenol | 2-bromo-thiophen

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)S)Br
• IUPAC Name: 2-bromobenzenethiol
• InChIKey: YUQUNWNSQDULTI-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H
• Isomeric SMILES: C1=CC=C(C(=C1)S)Br
• WGK Germany: 3
• UN Number: 1760
• Molecular Weight: 189.07
• Beilstein: 2039769
• Reaxy-Rn: 2039769
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2039769&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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Air sensitive; Heat sensitive
• Refractive Index: 1.635
• Flash Point(°F): 230 °F
• Flash Point(°C): > 110°C
• Boil Point(°C): 128-130°C/25mmHg
• Molecular Weight: 189.070 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 187.93 Da
• Monoisotopic Mass: 187.93 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 74.900
• 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

References

1. Yanting Chen, Wenhui Liang, Muwei Huang, Cancan Li, Zeyu Song, Yanhong Zheng, Zhongsheng Yi.  (2024)  Exploring the mechanism of interaction between TBG and halogenated thiophenols: Insights from fluorescence analysis and molecular simulation.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38296143] [10.1016/j.ijbiomac.2024.129645]