2'-Chlorobiphenyl-3-carboxylic acid - ≥98% , CAS No.168619-03-2

CAS: 168619-03-2 Cat. No.: C181988 Peso molecular: 232.7

GRADE & PURITY ≥98%

Synonyms

[1,1'-Biphenyl]-3-carboxylic acid, 2'-chloro- | 2/'-CHLORO-BIPHENYL-3-CARBOXYLIC ACID | 3-(2-chlorophenyl)benzoic Acid | [1,1'-Biphenyl]-3-carboxylicacid, 2'-chloro- | AKOS002678382 | BB 0222363 | MFCD03424596 | 2'-Chloro-biphenyl-3-carboxylic acid | 2'-C

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

[1, 1'-Biphenyl]-3-carboxylic acid, 2'-chloro- | 2/'-CHLORO-BIPHENYL-3-CARBOXYLIC ACID | 3-(2-chlorophenyl)benzoic Acid | [1, 1'-Biphenyl]-3-carboxylicacid, 2'-chloro- | AKOS002678382 | BB 0222363 | MFCD03424596 | 2'-Chloro-biphenyl-3-carboxylic acid | 2'-C

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C(=C1)C2=CC(=CC=C2)C(=O)O)Cl
• IUPAC Name: 3-(2-chlorophenyl)benzoic acid
• InChIKey: XGEMSZNXYHULJU-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
• Isómeros SMILES: C1=CC=C(C(=C1)C2=CC(=CC=C2)C(=O)O)Cl
• Peso molecular: 232.7
• Reaxy-Rn: 36346653
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36346653&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Benzoic acids Benzoyl derivatives Chlorobenzenes Aryl chlorides Monocarboxylic acids and derivatives Carboxylic acids Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organochloride - Aromatic homomonocyclic compound
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 232.660 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 232.029 Da
• Monoisotopic Mass: 232.029 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 254.000
• 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