4-Acetylbenzoyl - ≥95% , CAS No.31076-84-3

CAS: 31076-84-3 Cat. No.: A301460 Formula: C₉H₇ClO₂ Peso molecolare: 182.6

GRADE & PURITY ≥95%

Synonyms

BENZOYL CHLORIDE, 4-ACETYL- | SCHEMBL537782 | AS-80857 | UZPDKLGPANSZTM-UHFFFAOYSA-N | AKOS006318201 | benzoyl chloride,4-acetyl- | DTXSID30539873 | 4-acetylbenzoyl chloride | 4-acetyl-benzoyl chloride | Benzoyl chloride,4-acetyl-(9ci)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinonimi

BENZOYL CHLORIDE, 4-ACETYL- | SCHEMBL537782 | AS-80857 | UZPDKLGPANSZTM-UHFFFAOYSA-N | AKOS006318201 | benzoyl chloride,4-acetyl- | DTXSID30539873 | 4-acetylbenzoyl chloride | 4-acetyl-benzoyl chloride | Benzoyl chloride,4-acetyl-(9ci)

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at -20°C

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

Pubchem Sid

488198430

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488198430

Sorrisi canonici

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

IUPAC Name

4-acetylbenzoyl chloride

InChIKey

UZPDKLGPANSZTM-UHFFFAOYSA-N

INCHI

1S/C9H7ClO2/c1-6(11)7-2-4-8(5-3-7)9(10)12/h2-5H,1H3

Isomeri SMILES

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

Numero UN

3261

Gruppo di imballaggio

III

Peso molecolare

182.6

Reaxy-Rn

2829278

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2829278&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoic acids and derivatives Acetophenones Benzoyl derivatives Aryl alkyl ketones Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoic acid or derivatives - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Acyl halide - Acyl chloride - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

• Peso molecolare: 182.600 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 182.013 Da
• Monoisotopic Mass: 182.013 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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