4-Bromo-1,2,3,6,7,8-hexahydropyrene - ≥96%(GC) , CAS No.1732-25-8

CAS: 1732-25-8 Cat. No.: B153033 Molecular Weight: 287.2

GRADE & PURITY ≥96%(GC)

Synonyms

B5129 | 4-bromo-1,2,3,6,7,8-hexahydropyrene | BAA73225 | T70424 | DTXSID30347753 | AS-63607 | SIJTUAANVIVBQW-UHFFFAOYSA-N | AKOS037645795 | Pyrene, 4-bromo-1,2,3,6,7,8-hexahydro- | Pyrene, 1,2,3,6,7,8-hexahydro-4-bromo- | MFCD01571021 | SCHEMBL6437734

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

B5129 | 4-bromo-1, 2, 3, 6, 7, 8-hexahydropyrene | BAA73225 | T70424 | DTXSID30347753 | AS-63607 | SIJTUAANVIVBQW-UHFFFAOYSA-N | AKOS037645795 | Pyrene, 4-bromo-1, 2, 3, 6, 7, 8-hexahydro- | Pyrene, 1, 2, 3, 6, 7, 8-hexahydro-4-bromo- | MFCD01571021 | SCHEMBL6437734

Specifications & Purity

≥96%(GC)

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

≥96%(GC)

Names and Identifiers

• Canonical Smiles: C1CC2=C3C(=CC(=C4C3=C(CCC4)C=C2)Br)C1
• IUPAC Name: 4-bromo-1,2,3,6,7,8-hexahydropyrene
• InChIKey: SIJTUAANVIVBQW-UHFFFAOYSA-N
• INCHI: 1S/C16H15Br/c17-14-9-12-5-1-3-10-7-8-11-4-2-6-13(14)16(11)15(10)12/h7-9H,1-6H2
• Isomeric SMILES: C1CC2=C3C(=CC(=C4C3=C(CCC4)C=C2)Br)C1
• Molecular Weight: 287.2
• Reaxy-Rn: 2376368
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2376368&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenanthrenes and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenanthrenes and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenanthrenes and derivatives
• Alternative Parents: Phenalanes Naphthalenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenanthrene - Phenalane - Naphthalene - Aryl halide - Aryl bromide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenanthrenes and derivatives. These are polycyclic compounds containing a phenanthrene moiety, which is a tricyclic aromatic compound with three non-linearly fused benzene.
• 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

• Solubility: soluble in Toluene
• Sensitivity: Air & Heat sensitive
• Melt Point(°C): 129 °C
• Molecular Weight: 287.190 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 286.036 Da
• Monoisotopic Mass: 286.036 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 300.000
• 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