3-Chloroacetylacetone - ≥95%(GC) , CAS No.1694-29-7

CAS: 1694-29-7 Cat. No.: C153944 Formula: C₅H₇ClO₂ Peso molecolare: 134.56 Beilstein Registry Number: 605870 Numero EC: 216-902-4

QUALITÀ & PUREZZA ≥95%(GC)

Synonyms

3-chloro-2 | 3-Chloro 2,4-pentanedione | AKOS005720748 | F2190-0294 | XKV5PX3SLJ | DTXSID9061887 | 3-Chloro.2,4-pentanedione | 1-acetyl-1-chloroacetone | UNII-XKV5PX3SLJ | 3-chloro-pentane-2,4-dione | 3-Chloropentane-2,4-dione | 3-Phenyl-n-propylamine | 3

Storage

Store at 2-8°C

Shipped In

Wet ice

Panoramica

The tautomeric properties of 3-chloro-2,4-pentanedione were studied using gas electron diffraction (GED) and quantum chemical calculations.

Specifiche

Sinonimi

3-chloro-2 | 3-Chloro 2,4-pentanedione | AKOS005720748 | F2190-0294 | XKV5PX3SLJ | DTXSID9061887 | 3-Chloro.2,4-pentanedione | 1-acetyl-1-chloroacetone | UNII-XKV5PX3SLJ | 3-chloro-pentane-2,4-dione | 3-Chloropentane-2,4-dione | 3-Phenyl-n-propylamine | 3

Specifiche e purezza

≥95%(GC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%(GC)

Nomi e identificatori

Pubchem Sid

488184912

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488184912

Sorrisi canonici

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

IUPAC Name

3-chloropentane-2,4-dione

InChIKey

VLRGXXKFHVJQOL-UHFFFAOYSA-N

INCHI

1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3

Isomeri SMILES

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

WGK Germania

3

Peso molecolare

134.56

Beilstein

605870

Reaxy-Rn

605870

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605870&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 1,3-dicarbonyl compounds
          • Level6 Beta-diketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: 1,3-dicarbonyl compounds
• Direct Parent: Beta-diketones
• Alternative Parents: Alpha-chloroketones Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-diketone - Alpha-haloketone - Alpha-chloroketone - Ketone - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom.
• 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

Obiettivi associati (umani)

ALOX5 Tclin Arachidonate 5-lipoxygenase (6568 Activities)

Discover Target: ALOX5

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

TYR Tclin Tyrosinase (717 Activities)

Discover Target: TYR

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

MMP3 Tchem Matrix metalloproteinase 3 (3433 Activities)

Discover Target: MMP3

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

MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)

Discover Target: MMP8

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

MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)

Discover Target: MMP1

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

Obiettivi associati (non umani)

Nos2 Nitric oxide synthase, inducible (3573 Activities)

Discover Target: Nos2

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

Mmp2 Matrix metalloproteinase-2 (12 Activities)

Discover Target: Mmp2

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

Mmp9 Matrix metalloproteinase 9 (38 Activities)

Discover Target: Mmp9

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Sensibilità: heat sensitive
• Indice di rifrazione: 1.4820 to 1.4850
• Punto di infiammabilità (°F): 12°C
• Punto di infiammabilità (°C): 12°C
• Punto di ebollizione (°C): 154°C
• Peso molecolare: 134.560 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 134.013 Da
• Monoisotopic Mass: 134.013 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 106.000
• 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