1-Bromobenzocyclobutene - ≥95% , CAS No.21120-91-2

CAS: 21120-91-2 Cat. No.: W132718 Molecular Weight: 183.05 EC Number: 980-836-9 PubChem CID: 568591

GRADE & PURITY ≥95%

Synonyms

Bicyclo[4.2.0]octa-1,3,5-triene, 7-bromo- | SCHEMBL1170559 | 7-bromo-bicyclo[4.2.0]octa-1,3,5-triene | 7-Bromobicyclo[4.2.0]octa-1,3,5-triene | AM20030339 | DTXSID90340927 | DS-8036 | 1-BROMO-BENZOCYCLOBUTANE | 1-bromo-1,2-dihydrocyclobutabenzene | 7-Brom

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

1-Bromobenzocyclobutene is a useful synthon. It has important applications in organometallic methodology. Reaction between cycloheptatriene, bromoform, potassium carbonate and 18-crown-6 at 140°C yields 1-bromobenzocyclobutene.

Specifications

Synonyms

Bicyclo[4.2.0]octa-1, 3, 5-triene, 7-bromo- | SCHEMBL1170559 | 7-bromo-bicyclo[4.2.0]octa-1, 3, 5-triene | 7-Bromobicyclo[4.2.0]octa-1, 3, 5-triene | AM20030339 | DTXSID90340927 | DS-8036 | 1-BROMO-BENZOCYCLOBUTANE | 1-bromo-1, 2-dihydrocyclobutabenzene | 7-Brom

Specifications & Purity

≥95%

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504759293
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759293
• Canonical Smiles: C1C(C2=CC=CC=C21)Br
• IUPAC Name: 7-bromobicyclo[4.2.0]octa-1,3,5-triene
• InChIKey: AYNXHFRDABNHRX-UHFFFAOYSA-N
• INCHI: 1S/C8H7Br/c9-8-5-6-3-1-2-4-7(6)8/h1-4,8H,5H2
• Isomeric SMILES: C1C(C2=CC=CC=C21)Br
• WGK Germany: 3
• PubChem CID: 568591
• Molecular Weight: 183.05

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Not available
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzenoids
• Alternative Parents: Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Benzenoid - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzenoids. These are aromatic compounds containing one or more benzene rings.
• 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

• Flash Point(°F): 204.8 °F
• Flash Point(°C): 96 °C
• Boil Point(°C): 90°C/10.5mmHg
• Molecular Weight: 183.040 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 181.973 Da
• Monoisotopic Mass: 181.973 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 111.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Xingyue You, Peng Wang, Yongke Tan, Yujing Li, Jieqiong Wang, Zixuan Li, Yuhui Ao, Ming Li.  (2024)  Photo-thermal double-crosslinked second-order nonlinear optical materials with high orientation stability.  Materials Today Chemistry,      [PMID:] [10.1016/j.mtchem.2024.101971]