5′-Chloro-2′-hydroxyacetophenone - ≥99% , CAS No.1450-74-4

CAS: 1450-74-4 Cat. No.: C167324 Formula: C₈H₇ClO₂ Molecular Weight: 170.59 EC Number: 215-916-8

GRADE & PURITY ≥99%

Synonyms

NSC46622 | NSC-46622 | W-108143 | 5'-Chloro-2'-Hydroxy acetophenone | InChI=1/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H | 2-hydroxy-5-chloroacetophenone | 5'-Chloro-2'-hydroxyacetophenone | 5-Chloro-2-hydroxyacetophenone | A808312 | Z57101024 | 5 in

Storage

Room temperature

Shipped In

Normal

Overview

5′-Chloro-2′-hydroxyacetophenone (5-chloro-2- hydroxyacetophenone) on condensation with salicylhydrazide yields Schiff base, which is reported to form copper(II) complexes.Dipole moment of 5-chloro-2- hydroxyacetophenone has been evaluated in benzene solution.
5′-Chloro-2′-hydroxyacetophenone (5-chloro-2- hydroxyacetophenone) may be used in the synthesis of: ? 6-chloro-2-methyl-4H-chrome-4-one ? 1-(2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-ones ? 1-(2-hydroxyphenyl)-5-phenyl-2,4-pentadien-1-ones ? 2-styrenyl allyl ether

Specifications

Synonyms

NSC46622 | NSC-46622 | W-108143 | 5'-Chloro-2'-Hydroxy acetophenone | InChI=1/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H | 2-hydroxy-5-chloroacetophenone | 5'-Chloro-2'-hydroxyacetophenone | 5-Chloro-2-hydroxyacetophenone | A808312 | Z57101024 | 5 in

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

Pubchem Sid

488184856

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184856

Canonical Smiles

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

IUPAC Name

1-(5-chloro-2-hydroxyphenyl)ethanone

InChIKey

XTGCUDZCCIRWHL-UHFFFAOYSA-N

INCHI

1S/C8H7ClO2/c1-5(10)7-4-6(9)2-3-8(7)11/h2-4,11H,1H3

Isomeric SMILES

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

WGK Germany

3

Molecular Weight

170.59

Reaxy-Rn

1365589

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1365589&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 Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl chlorides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Aryl alkyl ketone - 4-chlorophenol - Benzoyl - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Halobenzene - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Organochloride - Organic oxide - Hydrocarbon derivative - 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: 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

Mechanisms of Action

Chemical and Physical Properties

• Boil Point(°C): 107-109°/12mm
• Melt Point(°C): 52-53℃
• Molecular Weight: 170.590 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.013 Da
• Monoisotopic Mass: 170.013 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 158.000
• 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

How is this product shipped?

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

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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

The CAS Number is 1450-74-4, the molecular formula is C8H7ClO2, and the molecular weight is 170.59 g/mol. InChIKey XTGCUDZCCIRWHL-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.