4-Phenyl-3-butyn-2-one - ≥97% , CAS No.1817-57-8

CAS: 1817-57-8 Cat. No.: P160127 Molecular Weight: 144.17 Beilstein Registry Number: 7(4)1175 EC Number: 217-327-1 PubChem CID: 74555

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

Overview

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

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

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504754822
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754822
• Canonical Smiles: 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
• Isomeric SMILES: CC(=O)C#CC1=CC=CC=C1
• WGK Germany: 3
• RTECS: ES0890000
• PubChem CID: 74555
• Molecular Weight: 144.17
• Beilstein: 7(4)1175
• Reaxy-Rn: 878583

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(non-human)

Caenorhabditis elegans (1055 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: air&light sensitive
• Refractive Index: 1.57
• Flash Point(°F): 203 °F
• Flash Point(°C): 95°C(lit.)
• Boil Point(°C): 130°C/22mmHg(lit.)
• Molecular Weight: 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