4′-Chloroacetophenone - ≥97% , CAS No.99-91-2

CAS: 99-91-2 Cat. No.: C103870 Formula: C₈H₇ClO Molecular Weight: 154.59 Beilstein Registry Number: 386014 EC Number: 202-800-7

GRADE & PURITY ≥97%

Synonyms

Ethanone, 1-(4-chlorophenyl)- | STK400323 | A846097 | BDBM50304447 | 4'-Chloroacetophenone | 4-Chloroacetophenone | 4-chloroace-tophenone | AI3-01370 | ZV4A71K303 | 1-(4-chlorophenyl)ethane-1-one | 4-Chlorophenyl methyl ketone | UNII-ZV4A71K303 | A904839

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

Ethanone, 1-(4-chlorophenyl)- | STK400323 | A846097 | BDBM50304447 | 4'-Chloroacetophenone | 4-Chloroacetophenone | 4-chloroace-tophenone | AI3-01370 | ZV4A71K303 | 1-(4-chlorophenyl)ethane-1-one | 4-Chlorophenyl methyl ketone | UNII-ZV4A71K303 | A904839

Specifications & Purity

≥97%

Storage

Room temperature,Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

Pubchem Sid

488180446

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488180446

Canonical Smiles

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

IUPAC Name

1-(4-chlorophenyl)ethanone

InChIKey

BUZYGTVTZYSBCU-UHFFFAOYSA-N

INCHI

1S/C8H7ClO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3

Isomeric SMILES

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

WGK Germany

1

RTECS

KM5600000

UN Number

3416

Molecular Weight

154.59

Beilstein

386014

Reaxy-Rn

386014

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=386014&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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: monochlorobenzenes - acetophenones

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

Associated Targets(Human)

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (0.11 mg/ml at 25°C), alcohol, and ether.
• Freezing Point(°C): 15 °C
• Refractive Index: 1.555
• Flash Point(°F): 194 °F
• Flash Point(°C): 90 °C
• Boil Point(°C): 232°C
• Melt Point(°C): 14-18°C
• Molecular Weight: 154.590 g/mol
• XLogP3: 2.300
• 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: 125.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 99-91-2, the molecular formula is C8H7ClO, and the molecular weight is 154.59 g/mol. InChIKey BUZYGTVTZYSBCU-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.