2-Naphthyl (4-chlorophenoxy)acetate , CAS No.303794-73-2

CAS: 303794-73-2 Cat. No.: N948062 Summenformel: C₁₈H₁₃ClO₃ Molekulargewicht: 312.700 EG-Nummer: 152-137-1

Storage

Room temperature

Spezifikationen

Storage

Room temperature

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C2C=C(C=CC2=C1)OC(=O)COC3=CC=C(C=C3)Cl

IUPAC Name

naphthalen-2-yl 2-(4-chlorophenoxy)acetate

InChIKey

QMTFIYDRQYREAM-UHFFFAOYSA-N

INCHI

1S/C18H13ClO3/c19-15-6-9-16(10-7-15)21-12-18(20)22-17-8-5-13-3-1-2-4-14(13)11-17/h1-11H,12H2

Molekulargewicht

312.700

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Phenoxyacetic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenoxyacetic acid derivatives
• Alternative Parents: Naphthalenes Phenoxy compounds Phenol ethers Chlorobenzenes Alkyl aryl ethers Aryl chlorides Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Phenoxyacetate - Naphthalene - Phenoxy compound - Phenol ether - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Organochloride - Organooxygen compound - Organic oxygen compound - Carbonyl group - Hydrocarbon derivative - Organohalogen compound - Organic oxide - Aromatic homopolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 312.700 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 312.055 Da
• Monoisotopic Mass: 312.055 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 365.000
• 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