3-[(2,4-Dichlorophenoxy)methyl]benzoic acid - ≥95% , CAS No.438465-22-6

CAS: 438465-22-6 Cat. No.: D1050345 Summenformel: C₁₄H₁₀Cl₂O₃ Molekulargewicht: 297.13 PubChem CID: 4366362

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: C1=CC(=CC(=C1)C(=O)O)COC2=C(C=C(C=C2)Cl)Cl
• IUPAC Name: 3-[(2,4-dichlorophenoxy)methyl]benzoic acid
• InChIKey: PXHNPUIIITVOQE-UHFFFAOYSA-N
• INCHI: 1S/C14H10Cl2O3/c15-11-4-5-13(12(16)7-11)19-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)
• Isomere SMILES: C1=CC(=CC(=C1)C(=O)O)COC2=C(C=C(C=C2)Cl)Cl
• PubChem CID: 4366362
• Molekulargewicht: 297.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Phenoxy compounds Phenol ethers Dichlorobenzenes Benzoyl derivatives Alkyl aryl ethers Aryl chlorides Carboxylic acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Phenoxy compound - Benzoyl - 1,3-dichlorobenzene - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Aryl chloride - Aryl halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 297.100 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 296.001 Da
• Monoisotopic Mass: 296.001 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 311.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 438465-22-6, the molecular formula is C14H10Cl2O3, and the molecular weight is 297.13 g/mol. InChIKey PXHNPUIIITVOQE-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.