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

CAS: 6320-02-1 Cat. No.: B101772 Peso molecular: 189.07 Beilstein Registry Number: 2039769 Número EC: 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

Descripción general

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

Specifications

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CC=C(C(=C1)S)Br
• WGK Alemania: 3
• Número ONU: 1760
• Peso molecular: 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
    • Clase Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Air sensitive; Heat sensitive
• Índice de refracción: 1.635
• Punto de inflamación (°F): 230 °F
• Punto de inflamación (°C): > 110°C
• Punto de ebullición (°C): 128-130°C/25mmHg
• Peso molecular: 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

Referencias

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]