5-Acetyl-2,2-difluoro-1,3-benzodioxole - ≥98% , CAS No.136593-45-8

CAS: 136593-45-8 Cat. No.: A1360267 Molecular Weight: 200.14 EC Number: 812-833-4 PubChem CID: 26985218

GRADE & PURITY ≥98%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
• IUPAC Name: 1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanone
• InChIKey: BGHPIIBSWJDRLQ-UHFFFAOYSA-N
• INCHI: 1S/C9H6F2O3/c1-5(12)6-2-3-7-8(4-6)14-9(10,11)13-7/h2-4H,1H3
• Isomeric SMILES: CC(=O)C1=CC2=C(C=C1)OC(O2)(F)F
• PubChem CID: 26985218
• Molecular Weight: 200.14

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzodioxoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzodioxoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzodioxoles
• Alternative Parents: Acetophenones Aryl alkyl ketones Oxacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Acetophenone - Benzodioxole - Aryl alkyl ketone - Aryl ketone - Benzenoid - Ketone - Oxacycle - Organooxygen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
• 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): 31-32
• Molecular Weight: 200.140 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 200.029 Da
• Monoisotopic Mass: 200.029 Da
• Topological Polar Surface Area: 35.500 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 254.000
• 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