2-Cloro-3',4'-diidrossiacetofenone - ≥97% , CAS No.99-40-1

CAS: 99-40-1 Cat. No.: C124498 Formula: C₈H₇ClO₃ Peso molecolare: 186.59 Beilstein Registry Number: 2092660 Numero EC: 202-754-8

QUALITÀ & PUREZZA ≥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

Conservare a 2-8°C, con carica di argon

Shipped In

Ghiaccio umido

Specifiche

Sinonimi

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

Specifiche e purezza

≥97%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C, con carica di argon

Spedito in

Ghiaccio umido

Purezza

≥97%

Nomi e identificatori

Pubchem Sid

508808195

Pubchem Sid Url

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

Sorrisi canonici

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

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

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
• Descrizione: 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

Obiettivi associati (umani)

HepG2 (196354 Activities)

Explore this target

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Obiettivi associati (non umani)

Ptpn1 Protein-tyrosine phosphatase 1B (270 Activities)

Discover Target: Ptpn1

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

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO, methanol.
• Sensibilità: Moisture sensitive
• Punto di fusione (°C): 173°C
• Peso molecolare: 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