Methyl 1-(2-fluorophenyl)-4-oxocyclohexanecarboxylate - ≥95% , CAS No.1384265-52-4

CAS: 1384265-52-4 Cat. No.: M1022396 Formula: C₁₄H₁₅FO₃ Peso molecolare: 250.27 PubChem CID: 71742261

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥95%

Nomi e identificatori

• Sorrisi canonici: COC(=O)C1(CCC(=O)CC1)C2=CC=CC=C2F
• IUPAC Name: methyl 1-(2-fluorophenyl)-4-oxocyclohexane-1-carboxylate
• InChIKey: DDXBDXZHDOPOQO-UHFFFAOYSA-N
• INCHI: 1S/C14H15FO3/c1-18-13(17)14(8-6-10(16)7-9-14)11-4-2-3-5-12(11)15/h2-5H,6-9H2,1H3
• Isomeri SMILES: COC(=O)C1(CCC(=O)CC1)C2=CC=CC=C2F
• PubChem CID: 71742261
• Peso molecolare: 250.27

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Methyl esters Cyclic ketones Monocarboxylic acids and derivatives Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl fluoride - Aryl halide - Methyl ester - Carboxylic acid ester - Cyclic ketone - Ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to 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: 250.260 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 250.101 Da
• Monoisotopic Mass: 250.101 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 330.000
• 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