4-Ethynylbenzaldehyde - ≥97% , CAS No.63697-96-1

CAS: 63697-96-1 Cat. No.: E139128 Fórmula: HC≡CC₆H₄CHO Peso molecular: 130.14 Número EC: 627-348-1

GRADE & PURITY ≥97%

Synonyms

4-ethynyl benzaldehyde | 4-acetylenylbenzaldehyde | AKOS005216979 | BBL100385 | MFCD05664348 | 4-Ethynylbenzaldehyde | 4-ethynyl-benzaldehyde | 4-Ethynylbenzaldehyde, 97% | SCHEMBL92340 | BGMHQBQFJYJLBP-UHFFFAOYSA-N | YSZC680 | DTXSID10377992 | AMY1259 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

4-ethynyl benzaldehyde | 4-acetylenylbenzaldehyde | AKOS005216979 | BBL100385 | MFCD05664348 | 4-Ethynylbenzaldehyde | 4-ethynyl-benzaldehyde | 4-Ethynylbenzaldehyde, 97% | SCHEMBL92340 | BGMHQBQFJYJLBP-UHFFFAOYSA-N | YSZC680 | DTXSID10377992 | AMY1259 |

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Argon charged,Room temperature

Enviado en

Normal

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504761786
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761786
• Sonrisas canónicas: C#CC1=CC=C(C=C1)C=O
• IUPAC Name: 4-ethynylbenzaldehyde
• InChIKey: BGMHQBQFJYJLBP-UHFFFAOYSA-N
• INCHI: 1S/C9H6O/c1-2-8-3-5-9(7-10)6-4-8/h1,3-7H
• Isómeros SMILES: C#CC1=CC=C(C=C1)C=O
• WGK Alemania: 3
• Peso molecular: 130.14
• Reaxy-Rn: 4370454
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4370454&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Punto de fusión (°C): 93 °C
• Peso molecular: 130.139 g/mol
• XLogP3: 1.600
• 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: 155.000
• 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

Referencias

1. Youcheng Huang, Chenguang Kong, Cunzhi Li, Xiaobin Li, Jun Shi, Hangzhou Wang, Shumin Jiang, Xiaoyan Xiong, Kun Wu, Li Yang.  (2024)  Anti-swelling hydrogels via metal coordination network for underwater motion sensors and wireless electronic devices.  Journal of Materials Chemistry C,      [PMID:] [10.1039/D4TC03201B]

Preguntas frecuentes

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 63697-96-1, the molecular formula is C9H6O, and the molecular weight is 130.14 g/mol. InChIKey BGMHQBQFJYJLBP-UHFFFAOYSA-N.

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.