2-(5-Bromo-2-fluorobenzyl)benzo[b]thiophene - ≥97% , CAS No.1034305-17-3

CAS: 1034305-17-3 Cat. No.: B690707 Molecular Weight: 321.21 PubChem CID: 66608287

GRADE & PURITY ≥97%

Synonyms

2-[(5-bromo-2-fluorophenyl)Methyl]-Benzo[b]thiophene | 2-(5-Bromo-2-fluorobenzyl)benzo[b]thiophene | 2-[(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene | 2-(5-Bromo-2-fluorobenzyl)benzothiophene | Benzo[b]thiophene, 2-[(5-bromo-2-fluorophenyl)methyl]-

Storage

Store at 2-8°C,Protected from light

Shipped In

Wet ice

Specifications

Synonyms

2-[(5-bromo-2-fluorophenyl)Methyl]-Benzo[b]thiophene | 2-(5-Bromo-2-fluorobenzyl)benzo[b]thiophene | 2-[(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene | 2-(5-Bromo-2-fluorobenzyl)benzothiophene | Benzo[b]thiophene, 2-[(5-bromo-2-fluorophenyl)methyl]-

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)Br)F
• IUPAC Name: 2-[(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene
• InChIKey: IKGTVOQAJKYBGO-UHFFFAOYSA-N
• INCHI: 1S/C15H10BrFS/c16-12-5-6-14(17)11(7-12)9-13-8-10-3-1-2-4-15(10)18-13/h1-8H,9H2
• Isomeric SMILES: C1=CC=C2C(=C1)C=C(S2)CC3=C(C=CC(=C3)Br)F
• PubChem CID: 66608287
• Molecular Weight: 321.21

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: 2,3,5-trisubstituted thiophenes Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Heteroaromatic compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-benzothiophene - 2,3,5-trisubstituted thiophene - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organofluoride - 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

• Molecular Weight: 321.200 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 319.967 Da
• Monoisotopic Mass: 319.967 Da
• Topological Polar Surface Area: 28.200 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 286.000
• 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