4-(Dimethylphosphoryl)benzonitrile - ≥95% , CAS No.61738-49-6

CAS: 61738-49-6 Cat. No.: D1228022 Formula: C₉H₁₀NOP Peso molecolare: 179.16 PubChem CID: 71392770

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

CP(=O)(C)C1=CC=C(C=C1)C#N

IUPAC Name

4-dimethylphosphorylbenzonitrile

InChIKey

FXDDMVHGFFJOMM-UHFFFAOYSA-N

INCHI

1S/C9H10NOP/c1-12(2,11)9-5-3-8(7-10)4-6-9/h3-6H,1-2H3

Isomeri SMILES

CP(=O)(C)C1=CC=C(C=C1)C#N

PubChem CID

71392770

Peso molecolare

179.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Phenylphosphines and derivatives Organophosphine oxides Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Phenylphosphine - Organophosphine oxide - Nitrile - Carbonitrile - Organic nitrogen compound - Organic oxygen compound - Cyanide - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Proprietà chimiche e fisiche

• Peso molecolare: 179.160 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 179.05 Da
• Monoisotopic Mass: 179.05 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 238.000
• 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