4-Bromothiophenol - ≥97% , CAS No.106-53-6

CAS: 106-53-6 Cat. No.: B101773 Formula: BrC₆H₄SH Molecular Weight: 189.07 Beilstein Registry Number: 507031 EC Number: 203-407-3

GRADE & PURITY ≥97%

Synonyms

InChI=1/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H | NSC229563 | NSC-229563 | 4-bromo thiophenol | 4-bromophenylthiol | B1385 | STR00881 | 4-Bromothiophenol, 95% | MFCD00004845 | Benzenethiol, 4-bromo- | 2XE | 4-Bromobenzenethiol | 4-Bromo-benzenethiol | 4bromo-b

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyms

InChI=1/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H | NSC229563 | NSC-229563 | 4-bromo thiophenol | 4-bromophenylthiol | B1385 | STR00881 | 4-Bromothiophenol, 95% | MFCD00004845 | Benzenethiol, 4-bromo- | 2XE | 4-Bromobenzenethiol | 4-Bromo-benzenethiol | 4bromo-b

Specifications & Purity

≥97%

Storage

Room temperature,Argon charged

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488183715

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183715

Canonical Smiles

C1=CC(=CC=C1S)Br

IUPAC Name

4-bromobenzenethiol

InChIKey

FTBCOQFMQSTCQQ-UHFFFAOYSA-N

INCHI

1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H

Isomeric SMILES

C1=CC(=CC=C1S)Br

WGK Germany

3

UN Number

3335

Molecular Weight

189.07

Beilstein

507031

Reaxy-Rn

507031

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=507031&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

• Solubility: Soluble in methanol
• Sensitivity: Air sensitive.
• Boil Point(°C): 239°C
• Melt Point(°C): 73-76°C
• Molecular Weight: 189.070 g/mol
• XLogP3: 3.200
• 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: 66.900
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 106-53-6, the molecular formula is BrC6H4SH, and the molecular weight is 189.07 g/mol. InChIKey FTBCOQFMQSTCQQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.