4-Ethylbenzoyl chloride - ≥97% , CAS No.16331-45-6

CAS: 16331-45-6 Cat. No.: E103224 Summenformel: C₂H₅C₆H₄COCl Molekulargewicht: 168.62 EG-Nummer: 240-404-6

GRADE & PURITY ≥97%

Synonyms

AKOS004908205 | 4-ethyl benzoyl choride | InChI=1/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H | EINECS 240-404-6 | 4-ethyl benzoyl chloride | AS-31045 | 4-Ethylbenzoyl chloride, 97% | 4-Ethylbenzoyl chloride | 4-EthYl-Benzoyl Chloride | MFCD00000697 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

AKOS004908205 | 4-ethyl benzoyl choride | InChI=1/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H | EINECS 240-404-6 | 4-ethyl benzoyl chloride | AS-31045 | 4-Ethylbenzoyl chloride, 97% | 4-Ethylbenzoyl chloride | 4-EthYl-Benzoyl Chloride | MFCD00000697 |

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

528771409

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528771409

Kanonisches Lächeln

CCC1=CC=C(C=C1)C(=O)Cl

IUPAC Name

4-ethylbenzoyl chloride

InChIKey

AVTLLLZVYYPGFX-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

CCC1=CC=C(C=C1)C(=O)Cl

WGK Deutschland

3

UN-Nummer

3265

Molekulargewicht

168.62

Reaxy-Rn

2206041

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2206041&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

• Empfindlichkeit: Moisture sensitive.
• Brechungsindex: 1.5479
• Flammpunkt (°F): 235.4 °F
• Flammpunkt (°C): >110°(230°F)
• Siedepunkt (°C): 235-236°C
• Molekulargewicht: 168.620 g/mol
• XLogP3: 3.900
• 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: 136.000
• 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