4-(4-Chlorophenyl)benzoic acid - ≥95% , CAS No.5748-41-4

CAS: 5748-41-4 Cat. No.: C171057 Molecular Weight: 232.66 EC Number: 804-082-6

GRADE & PURITY ≥95%

Synonyms

2X-0702 | 4''-Chloro-biphenyl-4-carboxylic acid | 4'-Chloro-biphenyl-4-carboxylic acid | 4'-chlorobiphenyl-4-carboxylic acid | 4'-Chloro-4-biphenylcarboxylic acid | A8194 | 4'-Chloro[1,1'-biphenyl]-4-carboxylic acid # | MFCD03424592 | 4-Biphenyl-4'-chloro

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2X-0702 | 4''-Chloro-biphenyl-4-carboxylic acid | 4'-Chloro-biphenyl-4-carboxylic acid | 4'-chlorobiphenyl-4-carboxylic acid | 4'-Chloro-4-biphenylcarboxylic acid | A8194 | 4'-Chloro[1, 1'-biphenyl]-4-carboxylic acid # | MFCD03424592 | 4-Biphenyl-4'-chloro

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 504759551
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759551
• Canonical Smiles: C1=CC(=CC=C1C2=CC=C(C=C2)Cl)C(=O)O
• IUPAC Name: 4-(4-chlorophenyl)benzoic acid
• InChIKey: FIMRRWLTRBEAOM-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC=C(C=C2)Cl)C(=O)O
• WGK Germany: 3
• Molecular Weight: 232.66
• Reaxy-Rn: 1959730
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1959730&ln=

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 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
• 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

Associated Targets(non-human)

E2 Human papillomavirus regulatory protein E2 (38 Activities)

Discover Target: E2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Melt Point(°C): 289-291 °C
• Molecular Weight: 232.660 g/mol
• XLogP3: 4.500
• 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: 238.000
• 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