Pentafluorophenyl 2-morpholinobenzoate - ≥95% , CAS No.906352-59-8

CAS: 906352-59-8 Cat. No.: P1010249 Molecular Weight: 373.27 PubChem CID: 24229476

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1COCCN1C2=CC=CC=C2C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 2-morpholin-4-ylbenzoate
• InChIKey: SMSUNMKSTOOWTF-UHFFFAOYSA-N
• INCHI: 1S/C17H12F5NO3/c18-11-12(19)14(21)16(15(22)13(11)20)26-17(24)9-3-1-2-4-10(9)23-5-7-25-8-6-23/h1-4H,5-8H2
• Isomeric SMILES: C1COCCN1C2=CC=CC=C2C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• PubChem CID: 24229476
• Molecular Weight: 373.27

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Depsides and depsidones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Depsides and depsidones
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Depsides and depsidones
• Alternative Parents: Phenylmorpholines Phenol esters Aminobenzoic acids and derivatives Benzoic acid esters Phenoxy compounds Aniline and substituted anilines Dialkylarylamines Benzoyl derivatives Fluorobenzenes Aryl fluorides Vinylogous amides Amino acids and derivatives Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organofluorides Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Depside backbone - Phenylmorpholine - Aminobenzoic acid or derivatives - Phenol ester - Benzoate ester - Benzoic acid or derivatives - Aniline or substituted anilines - Dialkylarylamine - Benzoyl - Tertiary aliphatic/aromatic amine - Phenoxy compound - Fluorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Benzenoid - Aryl fluoride - Oxazinane - Morpholine - Vinylogous amide - Amino acid or derivatives - Carboxylic acid ester - Tertiary amine - Oxacycle - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Dialkyl ether - Ether - Organic nitrogen compound - Organohalogen compound - Organofluoride - Hydrocarbon derivative - Organonitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).
• 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

Chemical and Physical Properties

• Melt Point(°C): 86.5-88
• Molecular Weight: 373.270 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 4
• Exact Mass: 373.074 Da
• Monoisotopic Mass: 373.074 Da
• Topological Polar Surface Area: 38.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 477.000
• 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