(5,6-Difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile - ≥98% , CAS No.2083617-82-5

CAS: 2083617-82-5 Cat. No.: D404351 Molecular Weight: 230.17 EC Number: 878-596-4

GRADE & PURITY ≥98%

Synonyms

(5,6-Difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile | D5815 | 2-(7-fluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile | 2-(5,6-difluoro-3-oxo-2,3-dihydro-1H-inden-1-ylidene)propanedinitrile | 2-(5,6difluoro-3-oxo-2,3-dihydro-1h-inden-1

Storage

Argon charged,Room temperature

Specifications

Synonyms

(5, 6-Difluoro-3-oxo-2, 3-dihydro-1H-inden-1-ylidene)malononitrile | D5815 | 2-(7-fluoro-3-oxo-2, 3-dihydro-1H-inden-1-ylidene)malononitrile | 2-(5, 6-difluoro-3-oxo-2, 3-dihydro-1H-inden-1-ylidene)propanedinitrile | 2-(5, 6difluoro-3-oxo-2, 3-dihydro-1h-inden-1

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504773141
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773141
• Canonical Smiles: C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)F)F
• IUPAC Name: 2-(5,6-difluoro-3-oxoinden-1-ylidene)propanedinitrile
• InChIKey: FKMLTPDJPCYVHT-UHFFFAOYSA-N
• INCHI: 1S/C12H4F2N2O/c13-10-1-8-7(6(4-15)5-16)3-12(17)9(8)2-11(10)14/h1-2H,3H2
• Isomeric SMILES: C1C(=C(C#N)C#N)C2=CC(=C(C=C2C1=O)F)F
• UN Number: 2811
• Packing Group: III
• Molecular Weight: 230.17
• Reaxy-Rn: 31030412
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31030412&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Indanes
      • Subclass Indanones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Indanes
• Subclass: Indanones
• Intermediate Tree Nodes: Not available
• Direct Parent: Indanones
• Alternative Parents: Aryl alkyl ketones Alpha-branched alpha,beta-unsaturated ketones Enones Acryloyl compounds Vinyl fluorides Nitriles Fluoroalkenes Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Indanone - Aryl alkyl ketone - Aryl ketone - Alpha-branched alpha,beta-unsaturated-ketone - Alpha,beta-unsaturated ketone - Enone - Acryloyl-group - Ketone - Fluoroalkene - Haloalkene - Vinyl halide - Vinyl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indanones. These are compounds containing an indane ring bearing a ketone 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

• Sensitivity: Light Sensitive,Air Sensitive
• Melt Point(°C): 150 °C
• Molecular Weight: 230.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 230.029 Da
• Monoisotopic Mass: 230.029 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 475.000
• 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