4′-Hexyl-4-biphenylcarbonitrile - ≥98% , CAS No.41122-70-7

CAS: 41122-70-7 Cat. No.: H115531 Molecular Weight: 263.38 EC Number: 255-228-5

GRADE & PURITY ≥98%

Synonyms

Tox21_201123 | 1,1'-Biphenyl, 4-cyano-4'-hexyl- | CAS-41122-70-7 | 6CB | (1,1'-Biphenyl)-4-Carbonitrile, 4'-Hexyl-;4-Hexyl-[1,1-biphenyl]-4-carbonitrile | NCGC00258675-01 | EINECS 255-228-5 | SCHEMBL20700 | 4-Cyano-4'-hexylbiphenyl | AS-60558 | W-106319 |

Storage

Room temperature

Shipped In

Normal

Overview

Product Application：
4-Cyano-4'-n-hexylbiphenyl, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff. It is also used as a liquid crystal monomer

Specifications

Synonyms

Tox21_201123 | 1, 1'-Biphenyl, 4-cyano-4'-hexyl- | CAS-41122-70-7 | 6CB | (1, 1'-Biphenyl)-4-Carbonitrile, 4'-Hexyl-;4-Hexyl-[1, 1-biphenyl]-4-carbonitrile | NCGC00258675-01 | EINECS 255-228-5 | SCHEMBL20700 | 4-Cyano-4'-hexylbiphenyl | AS-60558 | W-106319 |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488183308
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183308
• Canonical Smiles: CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(4-hexylphenyl)benzonitrile
• InChIKey: VADSDVGLFDVIMG-UHFFFAOYSA-N
• INCHI: 1S/C19H21N/c1-2-3-4-5-6-16-7-11-18(12-8-16)19-13-9-17(15-20)10-14-19/h7-14H,2-6H2,1H3
• Isomeric SMILES: CCCCCCC1=CC=C(C=C1)C2=CC=C(C=C2)C#N
• WGK Germany: 3
• Molecular Weight: 263.38
• Reaxy-Rn: 1879247
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1879247&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

Associated Targets(Human)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Lymphoblastoid cell (5959 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.53
• Flash Point(°F): 235°F
• Flash Point(°C): 113°
• Boil Point(°C): 185 °C/2 mmHg
• Melt Point(°C): 14°C(lit.)
• Molecular Weight: 263.400 g/mol
• XLogP3: 6.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 263.167 Da
• Monoisotopic Mass: 263.167 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 297.000
• 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