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

CAS: 42926-52-3 Cat. No.: E107612 Molecular Weight: 184.62 Beilstein Registry Number: 10(3)151 EC Number: 256-003-4

GRADE & PURITY ≥98%

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 528756276
• Canonical Smiles: 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
• Isomeric SMILES: CCOC1=CC=CC=C1C(=O)Cl
• WGK Germany: 3
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Solubility: Soluble in Benzene
• Sensitivity: Moisture sensitive
• Refractive Index: 1.553
• Boil Point(°C): 114-118℃
• Molecular Weight: 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