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

CAS: 77123-56-9 Cat. No.: E469667 分子式: C₉H₆O 分子量: 130.139 EC番号: 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

同義語

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

仕様と純度

≥97%

保管条件

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

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥97%

名前と識別子

• パブケム・シド: 528758362
• カノニカル・スマイル: 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
• 異性体SMILES: C#CC1=CC=CC(=C1)C=O
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoyl derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: Light & Heat & Moisture sensitive
• 融点（°C）: 75-80 °C
• 分子量: 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