4'-n-Octyl-4-biphenylcarbonitrile(8CB) - ≥99% , CAS No.52709-84-9

CAS: 52709-84-9 Cat. No.: O124117 Molecular Weight: 291.43 EC Number: 258-120-6

GRADE & PURITY ≥99%

Synonyms

8CB | K-24 | [1,1'-Biphenyl]-4-carbonitrile, 4'-octyl- | 4-(4-octylphenyl)benzonitrile | MFCD00075146 | 4'-n-Octyl-4-biphenylcarbonitrile | 4-n-octyl-4'-cyanobiphenyl | 4'-Octyl[1,1'-biphenyl]-4-carbonitrile # | EINECS 258-120-6 | NSC6254 | SCHEMBL1325933

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

8CB | K-24 | [1, 1'-Biphenyl]-4-carbonitrile, 4'-octyl- | 4-(4-octylphenyl)benzonitrile | MFCD00075146 | 4'-n-Octyl-4-biphenylcarbonitrile | 4-n-octyl-4'-cyanobiphenyl | 4'-Octyl[1, 1'-biphenyl]-4-carbonitrile # | EINECS 258-120-6 | NSC6254 | SCHEMBL1325933

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488187353
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187353
• Canonical Smiles: CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(4-octylphenyl)benzonitrile
• InChIKey: CSQPODPWWMOTIY-UHFFFAOYSA-N
• INCHI: 1S/C21H25N/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)21-15-11-19(17-22)12-16-21/h9-16H,2-8H2,1H3
• Isomeric SMILES: CCCCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
• WGK Germany: 3
• Molecular Weight: 291.43
• Reaxy-Rn: 1913854
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1913854&ln=

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: Biphenylcarbonitriles
• Alternative Parents: Benzonitriles Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenylcarbonitriles. These are organic compounds containing an acetonitrile with one hydrogen replaced by a biphenyl group.
• 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: Insoluble in water.
• Flash Point(°F): >110℃(230°F)
• Flash Point(°C): >110℃(230°F)
• Boil Point(°C): 218 °C
• Melt Point(°C): 218 °C/2 mmHg
• Molecular Weight: 291.400 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 291.199 Da
• Monoisotopic Mass: 291.199 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 323.000
• 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