MK-1026 Intermediate-Biayrl Ether - ≥98% , CAS No.2095393-16-9

CAS: 2095393-16-9 Cat. No.: M1250688 Formula: C₁₄H₁₁ClO₃ Peso molecolare: 262.69 Numero EC: 881-500-3 PubChem CID: 129045727

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: COC(=O)C1=C(C=C(C=C1)OC2=CC=CC=C2)Cl
• IUPAC Name: methyl 2-chloro-4-phenoxybenzoate
• InChIKey: TWXYQSYVQCCLNM-UHFFFAOYSA-N
• INCHI: 1S/C14H11ClO3/c1-17-14(16)12-8-7-11(9-13(12)15)18-10-5-3-2-4-6-10/h2-9H,1H3
• Isomeri SMILES: COC(=O)C1=C(C=C(C=C1)OC2=CC=CC=C2)Cl
• PubChem CID: 129045727
• Peso molecolare: 262.69

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Benzoic acid esters 2-halobenzoic acids and derivatives Phenol ethers Benzoyl derivatives Fatty acid esters Chlorobenzenes Vinylogous halides Methyl esters Enoate esters Vinyl chlorides Monocarboxylic acids and derivatives Ethers Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Diphenylether - Halobenzoic acid or derivatives - 2-halobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Phenol ether - Benzoyl - Halobenzene - Fatty acid ester - Chlorobenzene - Fatty acyl - Vinylogous halide - Alpha,beta-unsaturated carboxylic ester - Enoate ester - Methyl ester - Carboxylic acid ester - Chloroalkene - Haloalkene - Vinyl halide - Vinyl chloride - Monocarboxylic acid or derivatives - Ether - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: 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

Proprietà chimiche e fisiche

• Peso molecolare: 262.690 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 262.04 Da
• Monoisotopic Mass: 262.04 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 276.000
• 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