4-(4-Chloro-3-cyanophenyl)phenol - ≥98% , CAS No.1261958-08-0

CAS: 1261958-08-0 Cat. No.: C1049588 Molecular Weight: 229.660

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC(=C(C=C2)Cl)C#N)O
• IUPAC Name: 2-chloro-5-(4-hydroxyphenyl)benzonitrile
• InChIKey: PKQRGNDFSFBAKO-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClNO/c14-13-6-3-10(7-11(13)8-15)9-1-4-12(16)5-2-9/h1-7,16H
• Molecular Weight: 229.660

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: Chlorinated biphenyls Benzonitriles Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Nitriles Organopnictogen compounds Organooxygen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Chlorinated biphenyl - Benzonitrile - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organopnictogen compound - Organic oxygen 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

• Molecular Weight: 229.660 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 229.029 Da
• Monoisotopic Mass: 229.029 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 277.000
• 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