Dimethyl 3-(4-fluorophenyl)pentanedioate - ≥95% , CAS No.216690-15-2

CAS: 216690-15-2 Cat. No.: D1332263 Formule: C₁₃H₁₅FO₄ Poids moléculaire: 254.25 PubChem CID: 11736903

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

Sourires canoniques

COC(=O)CC(CC(=O)OC)C1=CC=C(C=C1)F

IUPAC Name

dimethyl 3-(4-fluorophenyl)pentanedioate

InChIKey

BJBLSDWTKDQYDO-UHFFFAOYSA-N

INCHI

1S/C13H15FO4/c1-17-12(15)7-10(8-13(16)18-2)9-3-5-11(14)6-4-9/h3-6,10H,7-8H2,1-2H3

Isomères SMILES

COC(=O)CC(CC(=O)OC)C1=CC=C(C=C1)F

PubChem CID

11736903

Poids moléculaire

254.25

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: Fatty acid methyl esters Dicarboxylic acids and derivatives Aryl fluorides Methyl esters Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fatty acid methyl ester - Fatty acid ester - Fluorobenzene - Aryl fluoride - Aryl halide - Fatty acyl - Dicarboxylic acid or derivatives - Methyl ester - Carboxylic acid ester - Carboxylic acid derivative - Organofluoride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 254.250 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 254.095 Da
• Monoisotopic Mass: 254.095 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 267.000
• 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