5'-Chloro-2'-hydroxy-4'-methylacetophenone - ≥95% , CAS No.28480-70-8

CAS: 28480-70-8 Cat. No.: C154070 Molecular Weight: 184.62 Beilstein Registry Number: 8(2)113 EC Number: 624-873-8

GRADE & PURITY ≥95%

Synonyms

EN300-7408519 | Union carbide flexol 380 | A819471 | Ethanone,1-(5-chloro-2-hydroxy-4-methylphenyl)- | InChI=1/C9H9ClO2/c1-5-3-9(12)7(6(2)11)4-8(5)10/h3-4,12H,1-2H | J-017106 | STK819453 | 5'-Chloro-2'-hydroxy-4'-methylacetophenone | 5-Chloro-2-hydroxy-4-

Storage

Room temperature

Shipped In

Normal

Overview

Explanation：

5′-chloro-2′-hydroxy-4′-methylacetophenone (5-Chloro-2-hydroxy-4-methylacetophenone) is a hydroxylated aromatic acetophenone. Its iodination by pyridinium iodochloride has been reported to afford 5-chloro-2-hydroxy-3-iodo-4-methylacetophenone.

Application：

5′-Chloro-2′-hydroxy-4′-methylacetophenone (5-chloro-2-hydroxy-4-methylacetophenone) may be used in the preparation of the following:

1、chalcones, required for the synthesis of novel pyrazoline derivatives。

2、5′-chloro-2′-hydroxy-4′-methyl-3-(2´´-thienyl)acrylophenone

3、6-chloro-3-hydroxy-7-methyl-2-(2-thienyl)-4H-chromen-4-one, a complexing agent used for the spectrophotometric determination of vanadium(V)

Specifications

Synonyms

EN300-7408519 | Union carbide flexol 380 | A819471 | Ethanone, 1-(5-chloro-2-hydroxy-4-methylphenyl)- | InChI=1/C9H9ClO2/c1-5-3-9(12)7(6(2)11)4-8(5)10/h3-4, 12H, 1-2H | J-017106 | STK819453 | 5'-Chloro-2'-hydroxy-4'-methylacetophenone | 5-Chloro-2-hydroxy-4-

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Pubchem Sid: 488190600
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190600
• Canonical Smiles: CC1=CC(=C(C=C1Cl)C(=O)C)O
• IUPAC Name: 1-(5-chloro-2-hydroxy-4-methylphenyl)ethanone
• InChIKey: HDUSGGZSLVCDKY-UHFFFAOYSA-N
• INCHI: 1S/C9H9ClO2/c1-5-3-9(12)7(6(2)11)4-8(5)10/h3-4,12H,1-2H3
• Isomeric SMILES: CC1=CC(=C(C=C1Cl)C(=O)C)O
• WGK Germany: 3
• Molecular Weight: 184.62
• Beilstein: 8(2)113
• Reaxy-Rn: 1943380
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1943380&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 P-chlorophenols Meta cresols Benzoyl derivatives Aryl alkyl ketones Toluenes Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - 4-halophenol - M-cresol - 4-chlorophenol - Aryl alkyl ketone - Toluene - Phenol - Halobenzene - Chlorobenzene - 1-hydroxy-2-unsubstituted benzenoid - Aryl halide - Aryl chloride - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - 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

Chemical and Physical Properties

• Boil Point(°C): 137°C/15mmHg(lit.)
• Melt Point(°C): 69 °C
• Molecular Weight: 184.620 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 184.029 Da
• Monoisotopic Mass: 184.029 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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