2-Ethylbenzoyl chloride - ≥95% , CAS No.76118-05-3

CAS: 76118-05-3 Cat. No.: E469650 Summenformel: C₉H₉ClO Molekulargewicht: 168.62 EG-Nummer: 623-028-0

GRADE & PURITY ≥95%

Synonyms

2-ETHYLBENZOYL CHLORIDE | 2-ETHYL-BENZOYL CHLORIDE | AS-6459 | MFCD12024946 | DTXSID40624769 | AKOS017390830 | BDA11805 | SCHEMBL1021198 | 2-Ethylbenzoyl chloride, 97% | PJGFNNXYKMSCCU-UHFFFAOYSA-N

Storage

Room temperature

Specifications

Synonyme

2-ETHYLBENZOYL CHLORIDE | 2-ETHYL-BENZOYL CHLORIDE | AS-6459 | MFCD12024946 | DTXSID40624769 | AKOS017390830 | BDA11805 | SCHEMBL1021198 | 2-Ethylbenzoyl chloride, 97% | PJGFNNXYKMSCCU-UHFFFAOYSA-N

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Pubchem Sid

504769200

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504769200

Kanonisches Lächeln

CCC1=CC=CC=C1C(=O)Cl

IUPAC Name

2-ethylbenzoyl chloride

InChIKey

PJGFNNXYKMSCCU-UHFFFAOYSA-N

INCHI

1S/C9H9ClO/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3

Isomere SMILES

CCC1=CC=CC=C1C(=O)Cl

Molekulargewicht

168.62

Reaxy-Rn

2574210

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2574210&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids and derivatives
• Alternative Parents: Benzoyl derivatives Acyl chlorides Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid or derivatives - Benzoyl - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 168.620 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 168.034 Da
• Monoisotopic Mass: 168.034 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 144.000
• 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 76118-05-3, the molecular formula is C9H9ClO, and the molecular weight is 168.62 g/mol. InChIKey PJGFNNXYKMSCCU-UHFFFAOYSA-N.

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.