2'-Hydroxy-4'-methylacetophenone - ≥95%(GC) , CAS No.6921-64-8

CAS: 6921-64-8 Cat. No.: H156900 Molecular Weight: 150.18 EC Number: 230-040-6

GRADE & PURITY ≥95%(GC)

Synonyms

HY-34204 | J-503022 | 4'-Methyl-2'-hydroxyacetophenone | 4-methyl-2-hydroxyacetophenone | 1-(2-hydroxy-4-methylphenyl)ethanone | LYKDOWJROLHYOT-UHFFFAOYSA-N | AKOS000295783 | CCG-266205 | 2-HYDROXY-4-METHYLPHENYL METHYL KETONE | Frangula emodin anthrone |

Storage

Room temperature

Shipped In

Normal

Overview

2′-Hydroxy-4′-methylacetophenone may be used in the preparation of 4′-methyl-2′-[(p-tolylsulfonyl)oxy]acetophenone. 2′-Hydroxy-4′-methylacetophenone, also known as 1-(2-hydroxy-4-methylphenyl)ethanone can be synthesized by the Fries rearrangement of m-tolyl acetate in the presence of zirconium tetrachloride.[1] The results from the toxicity studies on mite species suggest that 2′-hydroxy-4′-methylacetophenone possesses acaricidal property.

Specifications

Synonyms

HY-34204 | J-503022 | 4'-Methyl-2'-hydroxyacetophenone | 4-methyl-2-hydroxyacetophenone | 1-(2-hydroxy-4-methylphenyl)ethanone | LYKDOWJROLHYOT-UHFFFAOYSA-N | AKOS000295783 | CCG-266205 | 2-HYDROXY-4-METHYLPHENYL METHYL KETONE | Frangula emodin anthrone |

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488185953
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185953
• Canonical Smiles: CC1=CC(=C(C=C1)C(=O)C)O
• IUPAC Name: 1-(2-hydroxy-4-methylphenyl)ethanone
• InChIKey: LYKDOWJROLHYOT-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-6-3-4-8(7(2)10)9(11)5-6/h3-5,11H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1)C(=O)C)O
• WGK Germany: 3
• Molecular Weight: 150.18
• Reaxy-Rn: 1636084
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1636084&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 Meta cresols Benzoyl derivatives Aryl alkyl ketones Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - M-cresol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organic oxide - Hydrocarbon derivative - 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: 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

Associated Targets(Human)

HL-60 (67320 Activities)

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HT-29 (80576 Activities)

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A549 (127892 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.565
• Flash Point(°F): 230 °F
• Flash Point(°C): 110 °C
• Boil Point(°C): 245°C
• Molecular Weight: 150.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068 Da
• Monoisotopic Mass: 150.068 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 154.000
• 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