6,8-Dichlorochromone-3-carbonitrile - ≥98%(GC) , CAS No.72798-32-4

CAS: 72798-32-4 Cat. No.: D155142 Molecular Weight: 240.04 EC Number: 623-142-0

GRADE & PURITY ≥98%(GC)

Synonyms

DTXSID90352909 | 6,8-Dichloro-3-cyanochromone, 97% | FT-0641423 | MFCD00192004 | SCHEMBL981569 | 6,8-dichloro-4-oxochromene-3-carbonitrile | 6,8-Dichloro-4-oxo-4H-1-benzopyran-3-carbonitrile | 6,8-Dichloro-3-cyanochromone | AKOS015889613 | 6,8-dichloro-4-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID90352909 | 6, 8-Dichloro-3-cyanochromone, 97% | FT-0641423 | MFCD00192004 | SCHEMBL981569 | 6, 8-dichloro-4-oxochromene-3-carbonitrile | 6, 8-Dichloro-4-oxo-4H-1-benzopyran-3-carbonitrile | 6, 8-Dichloro-3-cyanochromone | AKOS015889613 | 6, 8-dichloro-4-

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488191320
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191320
• Canonical Smiles: C1=C(C=C(C2=C1C(=O)C(=CO2)C#N)Cl)Cl
• IUPAC Name: 6,8-dichloro-4-oxochromene-3-carbonitrile
• InChIKey: YERQUFAYRCSXEQ-UHFFFAOYSA-N
• INCHI: 1S/C10H3Cl2NO2/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-2,4H
• Isomeric SMILES: C1=C(C=C(C2=C1C(=O)C(=CO2)C#N)Cl)Cl
• WGK Germany: 3
• Molecular Weight: 240.04
• Reaxy-Rn: 8411758
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8411758&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzopyrans
      • Subclass 1-benzopyrans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Benzenoids Aryl chlorides Heteroaromatic compounds Oxacyclic compounds Nitriles Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Aryl chloride - Aryl halide - Pyran - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Oxacycle - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chromones. These are compounds containing a benzopyran-4-one moiety.
• 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): 178 °C
• Molecular Weight: 240.040 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 238.954 Da
• Monoisotopic Mass: 238.954 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 371.000
• 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