Dichloroallyl lawsone , CAS No.36417-16-0

CAS: 36417-16-0 Cat. No.: D668216 Summenformel: C₁₃H₈Cl₂O₃ Molekulargewicht: 283.1

Synonyms

Dichloroallyl lawsone | Dichlorolapachol | Dichloroallyllawsone | Dichlorolawsone | Lawsone, dichlorallyl- | NSC-126771 | NSC 126771 | 2-Hydroxy-3-(3,3-dichloroallyl)-1,4-naphthoquinone | 1,4-Naphthoquinone, 2-(3,3-dichloroallyl)-3-hydroxy- | ZE2BI297KA |

Storage

Room temperature

Specifications

Synonyme

Dichloroallyl lawsone | Dichlorolapachol | Dichloroallyllawsone | Dichlorolawsone | Lawsone, dichlorallyl- | NSC-126771 | NSC 126771 | 2-Hydroxy-3-(3,3-dichloroallyl)-1,4-naphthoquinone | 1,4-Naphthoquinone, 2-(3,3-dichloroallyl)-3-hydroxy- | ZE2BI297KA |

Storage

Room temperature

Produkteigenschaften

ALogP

3

Namen und Kennungen

Kanonisches Lächeln

C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC=C(Cl)Cl)O

IUPAC Name

3-(3,3-dichloroprop-2-enyl)-4-hydroxynaphthalene-1,2-dione

InChIKey

LWQZLQISFLBSGW-UHFFFAOYSA-N

INCHI

1S/C13H8Cl2O3/c14-10(15)6-5-9-11(16)7-3-1-2-4-8(7)12(17)13(9)18/h1-4,6,16H,5H2

Isomere SMILES

C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CC=C(Cl)Cl)O

Molekulargewicht

283.1

Reaxy-Rn

25858562

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25858562&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Klasse Naphthalenes
      • Subclass Naphthoquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: Naphthols and derivatives Quinones Aryl ketones Vinylogous acids Ketene acetals Vinyl chlorides Enols Chloroalkenes Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - 1-naphthol - Quinone - Aryl ketone - Vinylogous acid - Ketene acetal or derivatives - Ketone - Cyclic ketone - Chloroalkene - Enol - Haloalkene - Vinyl chloride - Vinyl halide - Organohalogen compound - Organic oxide - Organic oxygen compound - Organochloride - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Aromatic homopolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as naphthoquinones. These are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 283.100 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 281.985 Da
• Monoisotopic Mass: 281.985 Da
• Topological Polar Surface Area: 54.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 447.000
• 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

Häufig gestellte Fragen

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 36417-16-0, the molecular formula is C13H8Cl2O3, and the molecular weight is 283.1 g/mol. InChIKey LWQZLQISFLBSGW-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.