4'-Hydroxy-2'-methylacetophenone - ≥98%(GC) , CAS No.875-59-2

CAS: 875-59-2 Cat. No.: H124612 Formula: C₉H₁₀O₂ Molecular Weight: 150.18 Beilstein Registry Number: 8(4)469 EC Number: 212-874-2

GRADE & PURITY ≥98%(GC)

Synonyms

2-{1-[(5-Methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}aceticacid | Q27159519 | Z1255386683 | 2-Propenoic acid, 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-, 2-(2-pyrazinyl)hydrazide, (2E)- | H1124 | CK2556 | STL444724 | 4-{[butyl(phenylcarb

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

2-{1-[(5-Methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}aceticacid | Q27159519 | Z1255386683 | 2-Propenoic acid, 3-(3-(3,5-bis(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)-, 2-(2-pyrazinyl)hydrazide, (2E)- | H1124 | CK2556 | STL444724 | 4-{[butyl(phenylcarb

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488184483
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488184483
• Canonical Smiles: CC1=C(C=CC(=C1)O)C(=O)C
• IUPAC Name: 1-(4-hydroxy-2-methylphenyl)ethanone
• InChIKey: IAMNVCJECQWBLZ-UHFFFAOYSA-N
• INCHI: 1S/C9H10O2/c1-6-5-8(11)3-4-9(6)7(2)10/h3-5,11H,1-2H3
• Isomeric SMILES: CC1=C(C=CC(=C1)O)C(=O)C
• WGK Germany: 3
• Molecular Weight: 150.18
• Beilstein: 8(4)469
• Reaxy-Rn: 2043591
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2043591&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-2-unsubstituted benzenoids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - M-cresol - Benzoyl - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - 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: phenols - 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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• x_boil_point_char: 313°C
• x_melt_point_char: 129-131°C
• Molecular Weight: 150.170 g/mol
• XLogP3: 1.600
• 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