2′-Hydroxy-3-phenylpropiophenone - ≥97% , CAS No.3516-95-8

CAS: 3516-95-8 Cat. No.: H103570 Molecular Weight: 226.27 Beilstein Registry Number: 8(4)1313 EC Number: 222-521-4

GRADE & PURITY ≥97%

Synonyms

H1313 | 1-Propanone, 1-(2-hydroxyphenyl)-2-phenyl- | D8Z6E4IR2J | 2-Hydroxyphenyl Phenethyl Ketone | Propafenone Hydrochloride Imp. A (EP); Propafenone Imp. A (EP); 2'-Hydroxy-3-phenylpropiophenone; Propafenone Hydrochloride Impurity A; Propafenone Impuri

Storage

Room temperature

Shipped In

Normal

Overview

It is a colorless to yellow liquid or solid. 2′-Hydroxy-3-phenylpropiophenone derivatives show antiarrhythmic,spasmolytic and local anaesthetic activities.

Specifications

Synonyms

H1313 | 1-Propanone, 1-(2-hydroxyphenyl)-2-phenyl- | D8Z6E4IR2J | 2-Hydroxyphenyl Phenethyl Ketone | Propafenone Hydrochloride Imp. A (EP); Propafenone Imp. A (EP); 2'-Hydroxy-3-phenylpropiophenone; Propafenone Hydrochloride Impurity A; Propafenone Impuri

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504755139
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755139
• Canonical Smiles: C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2O
• IUPAC Name: 1-(2-hydroxyphenyl)-3-phenylpropan-1-one
• InChIKey: JCPGMXJLFWGRMZ-UHFFFAOYSA-N
• INCHI: 1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
• Isomeric SMILES: C1=CC=C(C=C1)CCC(=O)C2=CC=CC=C2O
• WGK Germany: 3
• Molecular Weight: 226.27
• Beilstein: 8(4)1313
• Reaxy-Rn: 1966881
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1966881&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Linear 1,3-diarylpropanoids
      • Subclass Chalcones and dihydrochalcones

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Linear 1,3-diarylpropanoids
• Subclass: Chalcones and dihydrochalcones
• Intermediate Tree Nodes: Not available
• Direct Parent: 2'-Hydroxy-dihydrochalcones
• Alternative Parents: Cinnamylphenols Alkyl-phenylketones Butyrophenones Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2'-hydroxy-dihydrochalcone - Cinnamylphenol - Alkyl-phenylketone - Butyrophenone - Phenylketone - Benzoyl - Aryl ketone - Aryl alkyl ketone - 1-hydroxy-2-unsubstituted benzenoid - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Ketone - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2'-hydroxy-dihydrochalcones. These are organic compounds containing dihydrochalcone skeleton that carries a hydroxyl group at the 2'-position.
• 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(non-human)

Dermatophagoides pteronyssinus (58 Activities)

Explore this target

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

Trypanosoma cruzi (99888 Activities)

Explore this target

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

L929 (3802 Activities)

Explore this target

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 Chloroform, Dichloromethane, Ethanol and Methanol
• Refractive Index: 1.6
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 158 °C/2 mmHg
• Melt Point(°C): 36-37°C
• Molecular Weight: 226.270 g/mol
• XLogP3: 4.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 226.099 Da
• Monoisotopic Mass: 226.099 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 243.000
• 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