3-Ethynylbenzaldehyde - ≥97% , CAS No.77123-56-9

CAS: 77123-56-9 Cat. No.: E469667 Summenformel: C₉H₆O Molekulargewicht: 130.139 EG-Nummer: 663-358-2

GRADE & PURITY ≥97%

Synonyms

PS-3047 | STL558402 | F21254 | 3ethynylbenzaldehyde | 3-ethynylbenzaldehyde | 3-Ethynyl-benzaldehyde | W-203766 | MFCD06245349 | AKOS000111536 | FT-0641633 | m-Ethynylbenzaldehyde | SCHEMBL577853 | SY273914 | A1-00156 | BENZALDEHYDE, 3-ETHYNYL- | BBL10426

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

PS-3047 | STL558402 | F21254 | 3ethynylbenzaldehyde | 3-ethynylbenzaldehyde | 3-Ethynyl-benzaldehyde | W-203766 | MFCD06245349 | AKOS000111536 | FT-0641633 | m-Ethynylbenzaldehyde | SCHEMBL577853 | SY273914 | A1-00156 | BENZALDEHYDE, 3-ETHYNYL- | BBL10426

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Protected from light,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 528758362
• Kanonisches Lächeln: C#CC1=CC=CC(=C1)C=O
• IUPAC Name: 3-ethynylbenzaldehyde
• InChIKey: IGIUWNVGCVCNPV-UHFFFAOYSA-N
• INCHI: 1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
• Isomere SMILES: C#CC1=CC=CC(=C1)C=O
• Molekulargewicht: 130.139
• Reaxy-Rn: 4243173
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4243173&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzaldehydes Acetylides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoyl - Benzaldehyde - Aryl-aldehyde - Acetylide - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aldehyde - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Light & Heat & Moisture sensitive
• Schmelzpunkt (°C): 75-80 °C
• Molekulargewicht: 130.139 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• 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: 163.000
• 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