3-(3-Chloro-4-cyanophenyl)benzoic acid - ≥98% , CAS No.1355247-06-1

CAS: 1355247-06-1 Cat. No.: C1010356 Molecular Weight: 257.67 PubChem CID: 70699629

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)C#N)Cl
• IUPAC Name: 3-(3-chloro-4-cyanophenyl)benzoic acid
• InChIKey: MUZFISYMSYFCBF-UHFFFAOYSA-N
• INCHI: 1S/C14H8ClNO2/c15-13-7-10(4-5-12(13)8-16)9-2-1-3-11(6-9)14(17)18/h1-7H,(H,17,18)
• Isomeric SMILES: C1=CC(=CC(=C1)C(=O)O)C2=CC(=C(C=C2)C#N)Cl
• PubChem CID: 70699629
• Molecular Weight: 257.67

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 Benzoic acids Benzoyl derivatives Benzonitriles Chlorobenzenes Aryl chlorides Nitriles Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenylcarbonitrile - Chlorinated biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzonitrile - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Nitrile - Carbonitrile - Carboxylic acid - Carboxylic acid derivative - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organic oxygen compound - Organic nitrogen compound - Organochloride - 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

• Molecular Weight: 257.670 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 257.024 Da
• Monoisotopic Mass: 257.024 Da
• Topological Polar Surface Area: 61.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 362.000
• 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