4-(4-Chlorophenoxy)-3-fluorobenzoic acid - ≥95% , CAS No.1039973-30-2

CAS: 1039973-30-2 Cat. No.: C946681 Molecular Weight: 266.65 EC Number: 839-525-2 PubChem CID: 29791446

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC=C1OC2=C(C=C(C=C2)C(=O)O)F)Cl
• IUPAC Name: 4-(4-chlorophenoxy)-3-fluorobenzoic acid
• InChIKey: UQJALKVLLYUWIN-UHFFFAOYSA-N
• INCHI: 1S/C13H8ClFO3/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H,16,17)
• Isomeric SMILES: C1=CC(=CC=C1OC2=C(C=C(C=C2)C(=O)O)F)Cl
• PubChem CID: 29791446
• Molecular Weight: 266.65

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Diarylethers 3-halobenzoic acids Halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Chlorobenzenes Fluorobenzenes Aryl fluorides Aryl chlorides Carboxylic acids Organofluorides Organic oxides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - 3-halobenzoic acid or derivatives - Halobenzoic acid - 3-halobenzoic acid - Halobenzoic acid or derivatives - Benzoic acid - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Fluorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carboxylic acid derivative - Carboxylic acid - Ether - Organochloride - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Organic oxygen compound - Organohalogen compound - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
• 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: 266.650 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 266.015 Da
• Monoisotopic Mass: 266.015 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 292.000
• 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