2'-Hydroxy-3',4'-dimethoxyacetophenone - ≥98%(GC) , CAS No.5396-18-9

CAS: 5396-18-9 Cat. No.: G135181 Formule: C₁₀H₁₂O₄ Poids moléculaire: 196.2 Beilstein Registry Number: 8(4)2721 Numéro CE: 680-108-8

QUALITÉ & PURETÉ ≥98%(GC)

Synonyms

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone | 3',4'-Dimethoxy-2'-hydroxyacetophenone

Storage

Room temperature

Shipped In

Normal

Spécifications

Synonymes

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone | 3',4'-Dimethoxy-2'-hydroxyacetophenone

Spécifications et pureté

≥98%(GC)

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥98%(GC)

Noms et identifiants

Pubchem Sid

504757882

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504757882

Sourires canoniques

CC(=O)C1=C(C(=C(C=C1)OC)OC)O

IUPAC Name

1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone

InChIKey

BCEPNLMYVYJIHU-UHFFFAOYSA-N

INCHI

1S/C10H12O4/c1-6(11)7-4-5-8(13-2)10(14-3)9(7)12/h4-5,12H,1-3H3

Isomères SMILES

CC(=O)C1=C(C(=C(C=C1)OC)OC)O

WGK Allemagne

3

Poids moléculaire

196.2

Beilstein

8(4)2721

Reaxy-Rn

1242237

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1242237&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Methoxyphenols Dimethoxybenzenes Acetophenones Phenoxy compounds Benzoyl derivatives Aryl alkyl ketones Anisoles Alkyl aryl ethers 1-hydroxy-4-unsubstituted benzenoids Vinylogous acids Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Methoxyphenol - Dimethoxybenzene - O-dimethoxybenzene - Acetophenone - Phenoxy compound - Anisole - Benzoyl - Phenol ether - Aryl alkyl ketone - Methoxybenzene - Phenol - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Vinylogous acid - Ether - 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

Propriétés chimiques et physiques

• Point de fusion (°C): 77 °C
• Poids moléculaire: 196.200 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 196.074 Da
• Monoisotopic Mass: 196.074 Da
• Topological Polar Surface Area: 55.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 204.000
• 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