Ethyl 4-(4-chlorophenoxy)-3-oxobutanoate - ≥97% , CAS No.97900-77-1

CAS: 97900-77-1 Cat. No.: E1281489 Formula: C₁₂H₁₃ClO₄ Peso molecolare: 256.68

GRADE & PURITY ≥97%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Sorrisi canonici

CCOC(=O)CC(=O)COC1=CC=C(C=C1)Cl

IUPAC Name

ethyl 4-(4-chlorophenoxy)-3-oxobutanoate

InChIKey

KLLRHDAZDZLFDL-UHFFFAOYSA-N

INCHI

1S/C12H13ClO4/c1-2-16-12(15)7-10(14)8-17-11-5-3-9(13)4-6-11/h3-6H,2,7-8H2,1H3

Peso molecolare

256.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Phenol ethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Phenol ethers
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol ethers
• Alternative Parents: Phenoxy compounds Fatty acid esters Chlorobenzenes Beta-keto acids and derivatives Alkyl aryl ethers Aryl chlorides 1,3-dicarbonyl compounds Ketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Phenol ether - Alkyl aryl ether - Beta-keto acid - Chlorobenzene - Fatty acid ester - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - 1,3-dicarbonyl compound - Keto acid - Carboxylic acid ester - Ketone - Ether - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organohalogen compound - Organochloride - Organooxygen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
• 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: 256.680 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 256.05 Da
• Monoisotopic Mass: 256.05 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 259.000
• 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