6-Isopropylchromone-3-carbonitrile - ≥98% , CAS No.50743-32-3

CAS: 50743-32-3 Cat. No.: I157563 Peso molecular: 213.24 Número EC: 807-990-0

GRADE & PURITY ≥98%

Synonyms

6-Isopropyl-4-oxo-4H-1-benzopyran-3-carbonitrile | 6-Isopropyl-4-oxo-4H-1-benzopuran-3-carbonitrile;-Oxo-6-isopropyl-4H-1-benzopyran-3-carbonitrile | DS-3346 | 6-Isopropylchromone-3-carbonitrile | AKOS015889666 | BCP10755 | MFCD00191961 | A24904 | FT-0639

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

6-Isopropyl-4-oxo-4H-1-benzopyran-3-carbonitrile | 6-Isopropyl-4-oxo-4H-1-benzopuran-3-carbonitrile;-Oxo-6-isopropyl-4H-1-benzopyran-3-carbonitrile | DS-3346 | 6-Isopropylchromone-3-carbonitrile | AKOS015889666 | BCP10755 | MFCD00191961 | A24904 | FT-0639

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488191319
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191319
• Sonrisas canónicas: CC(C)C1=CC2=C(C=C1)OC=C(C2=O)C#N
• IUPAC Name: 4-oxo-6-propan-2-ylchromene-3-carbonitrile
• InChIKey: IMVAJLIIWCJMJP-UHFFFAOYSA-N
• INCHI: 1S/C13H11NO2/c1-8(2)9-3-4-12-11(5-9)13(15)10(6-14)7-16-12/h3-5,7-8H,1-2H3
• Isómeros SMILES: CC(C)C1=CC2=C(C=C1)OC=C(C2=O)C#N
• Peso molecular: 213.24
• Reaxy-Rn: 1111234
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1111234&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzopyrans
• Subclass: 1-benzopyrans
• Intermediate Tree Nodes: Not available
• Direct Parent: Chromones
• Alternative Parents: Pyranones and derivatives Benzenoids Heteroaromatic compounds Oxacyclic compounds Nitriles Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chromone - Pyranone - Pyran - Benzenoid - Heteroaromatic compound - Carbonitrile - Nitrile - Oxacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Punto de fusión (°C): 119 °C
• Peso molecular: 213.230 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 213.079 Da
• Monoisotopic Mass: 213.079 Da
• Topological Polar Surface Area: 50.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 375.000
• 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