2-Chloro-4-(4-trifluoromethylphenyl)benzoic acid - ≥96% , CAS No.1261822-09-6

CAS: 1261822-09-6 Cat. No.: C180822 Molecular Weight: 300.7 PubChem CID: 53227637

GRADE & PURITY ≥96%

Synonyms

1261822-09-6|3-Chloro-4'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxylic acid|2-CHLORO-4-(4-TRIFLUOROMETHYLPHENYL)BENZOIC ACID|2-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid|3-Chloro-4/'-(trifluoroMethyl)-[1,1/'-biphenyl]-4-carboxylic acid|DTXSID606911

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1261822-09-6 | 3-Chloro-4'-(trifluoromethyl)-[1, 1'-biphenyl]-4-carboxylic acid | 2-CHLORO-4-(4-TRIFLUOROMETHYLPHENYL)BENZOIC ACID | 2-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid | 3-Chloro-4/'-(trifluoroMethyl)-[1, 1/'-biphenyl]-4-carboxylic acid | DTXSID606911

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1C2=CC(=C(C=C2)C(=O)O)Cl)C(F)(F)F
• IUPAC Name: 2-chloro-4-[4-(trifluoromethyl)phenyl]benzoic acid
• InChIKey: ZOKADULJJHFBIX-UHFFFAOYSA-N
• INCHI: 1S/C14H8ClF3O2/c15-12-7-9(3-6-11(12)13(19)20)8-1-4-10(5-2-8)14(16,17)18/h1-7H,(H,19,20)
• Isomeric SMILES: C1=CC(=CC=C1C2=CC(=C(C=C2)C(=O)O)Cl)C(F)(F)F
• PubChem CID: 53227637
• Molecular Weight: 300.7

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: Trifluoromethylbenzenes Halobenzoic acids 2-halobenzoic acids Benzoic acids Benzoyl derivatives 1-carboxy-2-haloaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous halides Organooxygen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - Trifluoromethylbenzene - 2-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 2-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - 1-carboxy-2-haloaromatic compound - Benzoyl - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Vinylogous halide - Carboxylic acid derivative - Carboxylic acid - Hydrocarbon derivative - Organic oxide - Organochloride - Alkyl halide - Alkyl fluoride - Organofluoride - Organooxygen compound - Organic oxygen compound - Organohalogen 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: 300.660 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 300.016 Da
• Monoisotopic Mass: 300.016 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 351.000
• 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