4-(2,3-Dichlorophenyl)benzoic acid - ≥97% , CAS No.7111-63-9

CAS: 7111-63-9 Cat. No.: D1317057 Formula: C₁₃H₈Cl₂O₂ Peso molecolare: 267.11 PubChem CID: 52983745

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

• Sorrisi canonici: C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-(2,3-dichlorophenyl)benzoic acid
• InChIKey: STLGUJTWUAPIIL-UHFFFAOYSA-N
• INCHI: 1S/C13H8Cl2O2/c14-11-3-1-2-10(12(11)15)8-4-6-9(7-5-8)13(16)17/h1-7H,(H,16,17)
• Isomeri SMILES: C1=CC(=C(C(=C1)Cl)Cl)C2=CC=C(C=C2)C(=O)O
• PubChem CID: 52983745
• Peso molecolare: 267.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Chlorinated biphenyls
          • Level6 Polychlorinated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Chlorinated biphenyls
• Direct Parent: Polychlorinated biphenyls
• Alternative Parents: Benzoic acids Dichlorobenzenes Benzoyl derivatives Aryl chlorides Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Polychlorinated biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1,2-dichlorobenzene - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Carboxylic acid - Carboxylic acid derivative - Organochloride - Organohalogen compound - Organic oxide - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as polychlorinated biphenyls. These are organic compounds containing at least two chlorine atoms 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

Proprietà chimiche e fisiche

• Peso molecolare: 267.100 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 265.99 Da
• Monoisotopic Mass: 265.99 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 17
• 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