3′-Chloroacetophenone - ≥98% , CAS No.99-02-5

CAS: 99-02-5 Cat. No.: C139514 Formula: ClC₆H₄COCH₃ Peso molecolare: 154.59 Beilstein Registry Number: 636318 Numero EC: 202-721-8

GRADE & PURITY ≥98%

Synonyms

3'-Chloroacetophenone, 98% | 3'-Chloroacetylphenone | Acetophenone, 3'-chloro- | 3-chloro-acetophenone | methyl 3-chlorophenyl ketone | D77821 | 1-(3-Chlorophenyl)ethan-1-one | 3'-Chloroacetophenone | 3-chloroacetophenone | AKOS000119374 | Z104477350 | MF

Storage

Room temperature

Shipped In

Normal

Panoramica

The activity of strain, Saccharomyces cerevisiae B5, on the reduction of 3′-chloroacetophenone was studied

Specifications

Sinonimi

3'-Chloroacetophenone, 98% | 3'-Chloroacetylphenone | Acetophenone, 3'-chloro- | 3-chloro-acetophenone | methyl 3-chlorophenyl ketone | D77821 | 1-(3-Chlorophenyl)ethan-1-one | 3'-Chloroacetophenone | 3-chloroacetophenone | AKOS000119374 | Z104477350 | MF

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 488182045
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182045
• Sorrisi canonici: CC(=O)C1=CC(=CC=C1)Cl
• IUPAC Name: 1-(3-chlorophenyl)ethanone
• InChIKey: UUWJBXKHMMQDED-UHFFFAOYSA-N
• INCHI: 1S/C8H7ClO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,1H3
• Isomeri SMILES: CC(=O)C1=CC(=CC=C1)Cl
• WGK Germania: 3
• Peso molecolare: 154.59
• Beilstein: 636318
• Reaxy-Rn: 636318
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636318&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: Acetophenones Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - Benzoyl - Halobenzene - Chlorobenzene - Benzenoid - Monocyclic benzene moiety - Aryl halide - Aryl 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

• Indice di rifrazione: 1.550
• Punto di infiammabilità (°F): 105°C(lit.)
• Punto di infiammabilità (°C): 105°C(lit.)
• Punto di ebollizione (°C): 227-229 °C
• Peso molecolare: 154.590 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.019 Da
• Monoisotopic Mass: 154.019 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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

Riferimenti

1. Guo-Chao Xu, Yue Wang, Ming-Hui Tang, Jie-Yu Zhou, Jing Zhao, Rui-Zhi Han, Ye Ni.  (2018)  Hydroclassified Combinatorial Saturation Mutagenesis: Reshaping Substrate Binding Pockets of KpADH for Enantioselective Reduction of Bulky–Bulky Ketones.  ACS Catalysis,      [PMID:] [10.1021/acscatal.8b02286]

Domande frequenti

How should this product be stored?

Store at room temperature.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 99-02-5, the molecular formula is ClC6H4COCH3, and the molecular weight is 154.59 g/mol. InChIKey UUWJBXKHMMQDED-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.