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

CAS: 6320-02-1 Cat. No.: B101772 분자식: BrC₆H₄SH 분자량: 189.07 Beilstein Registry Number: 2039769 EC 번호: 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

Room temperature,Argon charged

Shipped In

Normal

개요

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

Specifications

동의어

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

사양 및 순도

≥98%

보관 조건

Room temperature,Argon charged

배송

Normal

순수함

≥98%

이름과 식별자

• Pubchem Sid: 508808395
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/508808395
• 정식 스마일: 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
• 이성체 SMILES: C1=CC=C(C(=C1)S)Br
• WGK 독일: 3
• UN 번호: 1760
• 분자량: 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
    • 분류 Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

작용 메커니즘

화학 및 물리적 특성

• 감도: Air sensitive; Heat sensitive
• 굴절률: 1.635
• 발화점(°F): 230 °F
• 발화점(°C): > 110°C
• 끓는점(°C): 128-130°C/25mmHg
• 분자량: 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

참고 문헌

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]