Phenylpropargyl aldehyde - ≥96% , CAS No.2579-22-8

CAS: 2579-22-8 Cat. No.: P138572 Molecular Weight: 130.14 Beilstein Registry Number: 1099281 EC Number: 219-942-0 PubChem CID: 75740

GRADE & PURITY ≥96%

Synonyms

AKOS015888243 | AS-15694 | BP-10874 | 3-Phenylpropynal | DTXSID80180455 | Phenylpropargyl aldehyde, 96% | MFCD00006995 | InChI=1/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8 | Phenylpropiolaldehyde | A818028 | Propiolaldehyde, phenyl- | UNII-88Z0CKE07W | (2,3

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

AKOS015888243 | AS-15694 | BP-10874 | 3-Phenylpropynal | DTXSID80180455 | Phenylpropargyl aldehyde, 96% | MFCD00006995 | InChI=1/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3, 5-6, 8 | Phenylpropiolaldehyde | A818028 | Propiolaldehyde, phenyl- | UNII-88Z0CKE07W | (2, 3

Specifications & Purity

≥96%

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

≥96%

Names and Identifiers

• Pubchem Sid: 504754988
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754988
• Canonical Smiles: C1=CC=C(C=C1)C#CC=O
• IUPAC Name: 3-phenylprop-2-ynal
• InChIKey: IDASOVSVRKONFS-UHFFFAOYSA-N
• INCHI: 1S/C9H6O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H
• Isomeric SMILES: C1=CC=C(C=C1)C#CC=O
• WGK Germany: 3
• PubChem CID: 75740
• Molecular Weight: 130.14
• Beilstein: 1099281

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: Ynals Organic oxides Hydrocarbon derivatives Aldehydes
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Monocyclic benzene moiety - Ynal - Alpha,beta-unsaturated aldehyde - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - 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: 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

• Sensitivity: Heat sensitive；Air sensitive
• Refractive Index: 1.604
• Flash Point(°F): 201.2 °F
• Flash Point(°C): 94 °C
• Boil Point(°C): 118 °C
• Molecular Weight: 130.139 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 130.042 Da
• Monoisotopic Mass: 130.042 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 164.000
• 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