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

CAS: 16331-45-6 Cat. No.: E103224 Formula: C₂H₅C₆H₄COCl Peso molecolare: 168.62 Numero EC: 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

Sinonimi

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 |

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

528771409

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

3

Numero UN

3265

Peso molecolare

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
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Sensibilità: Moisture sensitive.
• Indice di rifrazione: 1.5479
• Punto di infiammabilità (°F): 235.4 °F
• Punto di infiammabilità (°C): >110°(230°F)
• Punto di ebollizione (°C): 235-236°C
• Peso molecolare: 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