2-Ethoxybenzoyl chloride - ≥98% , CAS No.42926-52-3

CAS: 42926-52-3 Cat. No.: E107612 分子式: C₉H₉ClO₂ 分子量: 184.62 Beilstein Registry Number: 10(3)151 EC番号: 256-003-4

GRADE & PURITY ≥98%

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

仕様と純度

≥98%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

528756276

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/528756276

カノニカル・スマイル

CCOC1=CC=CC=C1C(=O)Cl

IUPAC Name

2-ethoxybenzoyl chloride

InChIKey

MDKAAWDKKBFSTK-UHFFFAOYSA-N

INCHI

1S/C9H9ClO2/c1-2-12-8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3

異性体SMILES

CCOC1=CC=CC=C1C(=O)Cl

WGKドイツ

3

分子量

184.62

Beilstein

10(3)151

Reaxy-Rn

2088444

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2088444&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Phenoxy compounds Phenol ethers Benzoyl derivatives Alkyl aryl ethers Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Phenoxy compound - Phenol ether - Benzoyl - Alkyl aryl ether - Ether - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
• 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

• 溶解度: Soluble in Benzene
• 感度: Moisture sensitive
• 屈折率: 1.553
• 沸点（°C）: 114-118℃
• 分子量: 184.620 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 184.029 Da
• Monoisotopic Mass: 184.029 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 159.000
• 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