4-Bromo-2-methylbiphenyl - ≥95% , CAS No.5002-26-6

CAS: 5002-26-6 Cat. No.: B769382 Molecular Weight: 247.13

GRADE & PURITY ≥95%

Synonyms

4-BROMO-2-METHYLBIPHENYL | 4-bromo-2-methyl-1,1'-Biphenyl | 4-bromo-2-methyl-1-phenylbenzene | 4-BROMO-2-METHYLBIPHENYLE | 2-Methyl-4-bromobiphenyl

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

4-BROMO-2-METHYLBIPHENYL | 4-bromo-2-methyl-1, 1'-Biphenyl | 4-bromo-2-methyl-1-phenylbenzene | 4-BROMO-2-METHYLBIPHENYLE | 2-Methyl-4-bromobiphenyl

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

• Canonical Smiles: CC1=C(C=CC(=C1)Br)C2=CC=CC=C2
• InChIKey: ZBNARPVMXYNXQQ-UHFFFAOYSA-N
• INCHI: 1S/C13H11Br/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h2-9H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1)Br)C2=CC=CC=C2
• Molecular Weight: 247.13

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: Toluenes Bromobenzenes Aryl bromides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Brominated biphenyl - Toluene - Halobenzene - Bromobenzene - Aryl halide - Aryl bromide - Hydrocarbon derivative - 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

• Flash Point(°C): 113-114 °C at 0.7 mmHg
• Boil Point(°C): 113-114°C at 0.7 mmHg
• Molecular Weight: 247.130 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 246.004 Da
• Monoisotopic Mass: 246.004 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 172.000
• 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