4-(4-Chloro-2-methoxyphenyl)-3-fluorobenzoic acid - ≥96% , CAS No.1261970-23-3

CAS: 1261970-23-3 Cat. No.: C1055086 Molecular Weight: 280.68 PubChem CID: 53227542

GRADE & PURITY ≥96%

Storage

Room temperature

Specifications

Specifications & Purity

≥96%

Storage

Room temperature

Purity

≥96%

Names and Identifiers

• Canonical Smiles: COC1=C(C=CC(=C1)Cl)C2=C(C=C(C=C2)C(=O)O)F
• IUPAC Name: 4-(4-chloro-2-methoxyphenyl)-3-fluorobenzoic acid
• InChIKey: NTPHDXJBZNTXRR-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClFO3/c1-19-13-7-9(15)3-5-11(13)10-4-2-8(14(17)18)6-12(10)16/h2-7H,1H3,(H,17,18)
• Isomeric SMILES: COC1=C(C=CC(=C1)Cl)C2=C(C=C(C=C2)C(=O)O)F
• PubChem CID: 53227542
• Molecular Weight: 280.68

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: 3-halobenzoic acids Halobenzoic acids Benzoic acids Phenoxy compounds Anisoles Methoxybenzenes Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Organochlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Chlorinated biphenyl - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid or derivatives - Benzoic acid - Methoxybenzene - Phenol ether - Anisole - Benzoyl - Phenoxy compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - Fluorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carboxylic acid - Carboxylic acid derivative - Ether - Organofluoride - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organochloride - 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: 280.680 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 280.03 Da
• Monoisotopic Mass: 280.03 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 326.000
• 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