Pentafluorophenyl 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate - ≥97% , CAS No.910037-02-4

CAS: 910037-02-4 Cat. No.: P974846 Molecular Weight: 366.26 PubChem CID: 24229594

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1COC(O1)C2=C(SC=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• IUPAC Name: (2,3,4,5,6-pentafluorophenyl) 3-(1,3-dioxolan-2-yl)thiophene-2-carboxylate
• InChIKey: FHURIHOENRMCSL-UHFFFAOYSA-N
• INCHI: 1S/C14H7F5O4S/c15-6-7(16)9(18)11(10(19)8(6)17)23-13(20)12-5(1-4-24-12)14-21-2-3-22-14/h1,4,14H,2-3H2
• Isomeric SMILES: C1COC(O1)C2=C(SC=C2)C(=O)OC3=C(C(=C(C(=C3F)F)F)F)F
• PubChem CID: 24229594
• Molecular Weight: 366.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Thiophene carboxylic acids and derivatives Phenoxy compounds Fluorobenzenes Aryl fluorides Heteroaromatic compounds 1,3-dioxolanes Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Acetals Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Thiophene carboxylic acid or derivatives - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Meta-dioxolane - Heteroaromatic compound - Thiophene - Carboxylic acid ester - Acetal - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Organooxygen compound - Organofluoride - Hydrocarbon derivative - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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): 55.5-59.5
• Molecular Weight: 366.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 365.999 Da
• Monoisotopic Mass: 365.999 Da
• Topological Polar Surface Area: 73.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 450.000
• 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