4-(3,4-Dichlorophenyl)benzonitrile - ≥98% , CAS No.1260497-25-3

CAS: 1260497-25-3 Cat. No.: D1018662 Summenformel: C₁₃H₇Cl₂N Molekulargewicht: 248.11 PubChem CID: 70699565

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Reinheit

≥98%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC=C1C#N)C2=CC(=C(C=C2)Cl)Cl
• IUPAC Name: 4-(3,4-dichlorophenyl)benzonitrile
• InChIKey: XKKHXUBQXXOEKO-UHFFFAOYSA-N
• INCHI: 1S/C13H7Cl2N/c14-12-6-5-11(7-13(12)15)10-3-1-9(8-16)2-4-10/h1-7H
• Isomere SMILES: C1=CC(=CC=C1C#N)C2=CC(=C(C=C2)Cl)Cl
• PubChem CID: 70699565
• Molekulargewicht: 248.11

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenylcarbonitriles
• Alternative Parents: Polychlorinated biphenyls Dichlorobenzenes Benzonitriles Aryl chlorides Nitriles Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - Biphenylcarbonitrile - Chlorinated biphenyl - Benzonitrile - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Nitrile - Carbonitrile - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 248.100 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 246.996 Da
• Monoisotopic Mass: 246.996 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 275.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1260497-25-3, the molecular formula is C13H7Cl2N, and the molecular weight is 248.11 g/mol. InChIKey XKKHXUBQXXOEKO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.