Cloquintocet-mexyl - ≥98% , CAS No.99607-70-2

CAS: 99607-70-2 Cat. No.: C1524101 Fórmula: C₁₈H₂₂ClNO₃ Peso molecular: 335.83 Número CE: 619-447-3

GRADE & PURITY ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2

IUPAC Name

heptan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate

InChIKey

COYBRKAVBMYYSF-UHFFFAOYSA-N

INCHI

1S/C18H22ClNO3/c1-3-4-5-7-13(2)23-17(21)12-22-16-10-9-15(19)14-8-6-11-20-18(14)16/h6,8-11,13H,3-5,7,12H2,1-2H3

SMILES isoméricas

CCCCCC(C)OC(=O)COC1=C2C(=C(C=C1)Cl)C=CC=N2

WGK Alemanha

2

RTECS

AG1265000

Número UN

3077

Peso molecular

335.83

Reaxy-Rn

9932835

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9932835&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Chloroquinolines Alkyl aryl ethers Pyridines and derivatives Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Haloquinoline - Phenoxyacetate - Chloroquinoline - Quinoline - Alkyl aryl ether - Aryl chloride - Aryl halide - Pyridine - Heteroaromatic compound - Carboxylic acid ester - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organochloride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenoxyacetic acid derivatives. These are compounds containing an anisole where the methane group is linked to an acetic acid or a derivative.
• 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

Propriedades químicas e físicas

• Sensibilidade: Moisture sensitive.
• Peso molecular: 335.800 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 335.129 Da
• Monoisotopic Mass: 335.129 Da
• Topological Polar Surface Area: 48.400 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 366.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1