3-(bromomethyl)-5-chlorobenzo[b]thiophene - ≥98% , CAS No.1198-51-2

CAS: 1198-51-2 Cat. No.: B101857 Molecular Weight: 261.56 EC Number: 638-916-3

GRADE & PURITY ≥98%

Synonyms

3-(bromomethyl)-5-chloro benzo[b]thiophene | SCHEMBL246112 | 3-bromomethyl-5-chlorobenzothiophene | 5-chloro-3-bromomethylbenzothiophene | AMY739 | Benzo[b]thiophene, 3-(bromomethyl)-5-chloro- | AC-4585 | DTXSID90381577 | FT-0613723 | (5-chlorobenzo[b]-th

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

3-(bromomethyl)-5-chloro benzo[b]thiophene | SCHEMBL246112 | 3-bromomethyl-5-chlorobenzothiophene | 5-chloro-3-bromomethylbenzothiophene | AMY739 | Benzo[b]thiophene, 3-(bromomethyl)-5-chloro- | AC-4585 | DTXSID90381577 | FT-0613723 | (5-chlorobenzo[b]-th

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762052
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762052
• Canonical Smiles: C1=CC2=C(C=C1Cl)C(=CS2)CBr
• IUPAC Name: 3-(bromomethyl)-5-chloro-1-benzothiophene
• InChIKey: FKQSFVITUNJLCY-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrClS/c10-4-6-5-12-9-2-1-7(11)3-8(6)9/h1-3,5H,4H2
• Isomeric SMILES: C1=CC2=C(C=C1Cl)C(=CS2)CBr
• UN Number: 3261
• Molecular Weight: 261.56
• Reaxy-Rn: 1283345
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1283345&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzothiophenes
      • Subclass 1-benzothiophenes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzothiophenes
• Subclass: 1-benzothiophenes
• Intermediate Tree Nodes: Not available
• Direct Parent: 1-benzothiophenes
• Alternative Parents: Benzenoids Aryl chlorides Thiophenes Heteroaromatic compounds Organochlorides Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Organochloride - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1-benzothiophenes. These are aromatic heterocyclic compound containing the Benzo[b]thiophene ring system.
• 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

• Sensitivity: air sensitive，heat sensitive
• Melt Point(°C): 129-130°C
• Molecular Weight: 261.570 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 259.906 Da
• Monoisotopic Mass: 259.906 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 165.000
• 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