3-(4-chloro-2-methyl-phenyl)benzoic acid - ≥95% , CAS No.916220-05-8

CAS: 916220-05-8 Cat. No.: B732674 Molecular Weight: 246.69 PubChem CID: 46238392

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1)Cl)C2=CC(=CC=C2)C(=O)O
• IUPAC Name: 3-(4-chloro-2-methylphenyl)benzoic acid
• InChIKey: DFYRPLGXXFUTLB-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClO2/c1-9-7-12(15)5-6-13(9)10-3-2-4-11(8-10)14(16)17/h2-8H,1H3,(H,16,17)
• Isomeric SMILES: CC1=C(C=CC(=C1)Cl)C2=CC(=CC=C2)C(=O)O
• PubChem CID: 46238392
• Molecular Weight: 246.69

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: Chlorinated biphenyls
• Alternative Parents: Benzoic acids Benzoyl derivatives Toluenes Chlorobenzenes Aryl chlorides Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Toluene - Chlorobenzene - Halobenzene - Aryl halide - Aryl chloride - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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: 246.690 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 246.045 Da
• Monoisotopic Mass: 246.045 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 279.000
• 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