2-Chloro-3',4'-dihydroxyacetophenone - ≥97% , CAS No.99-40-1

CAS: 99-40-1 Cat. No.: C124498 Formule: C₈H₇ClO₃ Poids moléculaire: 186.59 Beilstein Registry Number: 2092660 Numéro CE: 202-754-8

QUALITÉ & PURETÉ ≥97%

Synonyms

BBL011663 | AT-051/43421153 | EN300-17297 | Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)- | SCHEMBL43409 | AKOS000120697 | 1-CHLOROACETYL-3,4-DIHYDROXYBENZENE | 2-Chloro-3',4'-dihydroxyacetophenone, 97% | PD140509 | 2-Chloro-3',4'-dihydroxyacetophenone;2-Ch

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Spécifications

Synonymes

BBL011663 | AT-051/43421153 | EN300-17297 | Ethanone, 2-chloro-1-(3,4-dihydroxyphenyl)- | SCHEMBL43409 | AKOS000120697 | 1-CHLOROACETYL-3,4-DIHYDROXYBENZENE | 2-Chloro-3',4'-dihydroxyacetophenone, 97% | PD140509 | 2-Chloro-3',4'-dihydroxyacetophenone;2-Ch

Spécifications et pureté

≥97%

Conditions de stockage de stockage

Store at 2-8°C,Argon charged

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥97%

Noms et identifiants

Pubchem Sid

508808195

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508808195

Sourires canoniques

C1=CC(=C(C=C1C(=O)CCl)O)O

IUPAC Name

2-chloro-1-(3,4-dihydroxyphenyl)ethanone

InChIKey

LWTJEJCZJFZKEL-UHFFFAOYSA-N

INCHI

1S/C8H7ClO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,10-11H,4H2

Isomères SMILES

C1=CC(=C(C=C1C(=O)CCl)O)O

WGK Allemagne

3

Poids moléculaire

186.59

Beilstein

2092660

Reaxy-Rn

2092660

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2092660&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: Catechols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Alpha-chloroketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzoyl - Catechol - Aryl alkyl ketone - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Monocyclic benzene moiety - Benzenoid - Alpha-chloroketone - Alpha-haloketone - Organic oxide - Organochloride - Organohalogen compound - Alkyl chloride - Alkyl halide - 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: aromatic ketone - alpha-chloroketone - 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

Cibles associées (humaines)

HepG2 (196354 Activities)

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Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Soluble in DMSO, methanol.
• Sensibilité: Moisture sensitive
• Point de fusion (°C): 173°C
• Poids moléculaire: 186.590 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.008 Da
• Monoisotopic Mass: 186.008 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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