2-ホルミルフェニルアセテート - ≥97% , CAS No.5663-67-2

CAS: 5663-67-2 Cat. No.: F736015 分子式: C₉H₈O₃ 分子量: 164.16 EC番号: 811-246-0 PubChem CID: 237228

GRADE & PURITY ≥97%

Storage

2-8℃で保管、アルゴン充填

Shipped In

濡れた氷

Specifications

仕様と純度

≥97%

保管条件

2-8℃で保管、アルゴン充填

入荷

濡れた氷

純度

≥97%

名前と識別子

• カノニカル・スマイル: CC(=O)OC1=CC=CC=C1C=O
• IUPAC Name: (2-formylphenyl) acetate
• InChIKey: JWSIJFDOWHFZTK-UHFFFAOYSA-N
• INCHI: 1S/C9H8O3/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-6H,1H3
• 異性体SMILES: CC(=O)OC1=CC=CC=C1C=O
• PubChem CID: 237228
• 分子量: 164.16

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Phenol esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Phenol esters
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenol esters
• Alternative Parents: Phenoxy compounds Benzoyl derivatives Benzaldehydes Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenol ester - Phenoxy compound - Benzaldehyde - Benzoyl - Aryl-aldehyde - Monocyclic benzene moiety - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Aldehyde - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
• 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

• 分子量: 164.160 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 164.047 Da
• Monoisotopic Mass: 164.047 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 177.000
• 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