GRADE & PURITY ≥97%

Synonyms

CHEBI:51731 | BRN 0878583 | MFCD00008776 | DTXSID50171178 | P1336 | CBiol_000156 | Q27122725 | SY051763 | 4-Phenyl-3-butyn-2-one | 4-07-00-01175 (Beilstein Handbook Reference) | EINECS 217-327-1 | J-011625 | AKOS015840572 | F21355 | ICCB2_000156 | 4-Pheny

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

4-Phenyl-3-butyn-2-one is an α,β-ketoalkyne. Reaction of 4-phenyl-3-butyn-2-one with bromine chloride and iodine monochloride in CH2Cl2, CH2Cl2/pyridine and MeOH are studied.[1] Reduction of 4-phenyl-3-butyn-2-one in THF solution has been reported.

Specifications

Sinónimos

CHEBI:51731 | BRN 0878583 | MFCD00008776 | DTXSID50171178 | P1336 | CBiol_000156 | Q27122725 | SY051763 | 4-Phenyl-3-butyn-2-one | 4-07-00-01175 (Beilstein Handbook Reference) | EINECS 217-327-1 | J-011625 | AKOS015840572 | F21355 | ICCB2_000156 | 4-Pheny

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504754822
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754822
• Sonrisas canónicas: CC(=O)C#CC1=CC=CC=C1
• IUPAC Name: 4-phenylbut-3-yn-2-one
• InChIKey: UPEUQDJSUFHFQP-UHFFFAOYSA-N
• INCHI: 1S/C10H8O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6H,1H3
• Isómeros SMILES: CC(=O)C#CC1=CC=CC=C1
• WGK Alemania: 3
• RTECS: ES0890000
• PubChem CID: 74555
• Peso molecular: 144.17
• Beilstein: 7(4)1175
• Reaxy-Rn: 878583

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzene and substituted derivatives
• Alternative Parents: Alpha,beta-unsaturated ketones Ketones Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Alpha,beta-unsaturated ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
• External Descriptors: ynone

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

Objetivos asociados (no humanos)

Caenorhabditis elegans (1055 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water.
• Sensibilidad: air&light sensitive
• Índice de refracción: 1.57
• Punto de inflamación (°F): 203 °F
• Punto de inflamación (°C): 95°C(lit.)
• Punto de ebullición (°C): 130°C/22mmHg(lit.)
• Peso molecular: 144.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 144.058 Da
• Monoisotopic Mass: 144.058 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 197.000
• 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