5-Bromo-1,4-benzodioxane - ≥95% , CAS No.58328-39-5

CAS: 58328-39-5 Cat. No.: B185367 Molecular Weight: 215.05 EC Number: 681-013-4

GRADE & PURITY ≥95%

Synonyms

5-BROMO-2,3-DIHYDRO-1,4-BENZODIOXANE | SCHEMBL4564550 | BS-2086 | 5-bromo-2,3-dihydro[1,4]benzodioxine | 5-bromo-2,3-dihydro[1,4]-benzodioxine | AKOS015835890 | 4-AMINO-2,6-DICHLOROPHENOLHYDROCHLORIDE | A858208 | 5-Bromo-1,4-benzodioxane, AldrichCPR | 5-B

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

5-BROMO-2, 3-DIHYDRO-1, 4-BENZODIOXANE | SCHEMBL4564550 | BS-2086 | 5-bromo-2, 3-dihydro[1, 4]benzodioxine | 5-bromo-2, 3-dihydro[1, 4]-benzodioxine | AKOS015835890 | 4-AMINO-2, 6-DICHLOROPHENOLHYDROCHLORIDE | A858208 | 5-Bromo-1, 4-benzodioxane, AldrichCPR | 5-B

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: 504768774
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768774
• Canonical Smiles: C1COC2=C(O1)C=CC=C2Br
• IUPAC Name: 5-bromo-2,3-dihydro-1,4-benzodioxine
• InChIKey: NGOZRIZXELGVHK-UHFFFAOYSA-N
• INCHI: 1S/C8H7BrO2/c9-6-2-1-3-7-8(6)11-5-4-10-7/h1-3H,4-5H2
• Isomeric SMILES: C1COC2=C(O1)C=CC=C2Br
• Molecular Weight: 215.05
• Reaxy-Rn: 7989087
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7989087&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxanes
      • Subclass Benzo-1,4-dioxanes

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxanes
• Subclass: Benzo-1,4-dioxanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzo-1,4-dioxanes
• Alternative Parents: Alkyl aryl ethers Para dioxins Benzenoids Aryl bromides Oxacyclic compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzo-1,4-dioxane - Alkyl aryl ether - Benzenoid - Para-dioxin - Aryl halide - Aryl bromide - Oxacycle - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzo-1,4-dioxanes. These are heterocyclic compounds containing a benzene ring fused to a 1,4-dioxane ring.
• 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

• Refractive Index: 1.5955
• Molecular Weight: 215.040 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 213.963 Da
• Monoisotopic Mass: 213.963 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 140.000
• 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