4-Bromo-4'-(pentyloxy)-1，1'-biphenyl - ≥97% , CAS No.63619-51-2

CAS: 63619-51-2 Cat. No.: B691540 Molecular Weight: 319.24 PubChem CID: 2801388

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)Br
• IUPAC Name: 1-bromo-4-(4-pentoxyphenyl)benzene
• InChIKey: XSGGLCGBXDPDLL-UHFFFAOYSA-N
• INCHI: 1S/C17H19BrO/c1-2-3-4-13-19-17-11-7-15(8-12-17)14-5-9-16(18)10-6-14/h5-12H,2-4,13H2,1H3
• Isomeric SMILES: CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)Br
• PubChem CID: 2801388
• Molecular Weight: 319.24

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Brominated biphenyls
• Alternative Parents: Phenoxy compounds Phenol ethers Bromobenzenes Alkyl aryl ethers Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Brominated biphenyl - Phenoxy compound - Phenol ether - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl halide - Aryl bromide - Ether - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organobromide - Organohalogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as brominated biphenyls. These are organic compounds containing a biphenyl moiety substituted at one or more positions by a bromine atom.
• 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: 319.200 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 318.062 Da
• Monoisotopic Mass: 318.062 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 227.000
• 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