2,3-Dichloro-5,8-dihydroxy-1,4-naphthoquinone - ≥97%(HPLC)(T) , CAS No.14918-69-5

CAS: 14918-69-5 Cat. No.: D154236 Molecular Weight: 259.04 Beilstein Registry Number: 8(4)2948 EC Number: 623-715-5

GRADE & PURITY ≥97%(HPLC)(T)

Synonyms

2,3-Dichloro-5,8-dihydroxy-1,4-naphthoquinone, 95% | 2,3-Dichloro-5,8-dihydroxy-1,4-naphthoquinone | 2,3-dichloro-5,8-dihydroxy-naphthalene-1,4-dione | 2,3-dichloro-5,8-dihydroxynaphthalene-1,4-dione | SPECTRUM1505158 | F19943 | BDBM50505246 | BRD-K186771

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

2, 3-Dichloro-5, 8-dihydroxy-1, 4-naphthoquinone, 95% | 2, 3-Dichloro-5, 8-dihydroxy-1, 4-naphthoquinone | 2, 3-dichloro-5, 8-dihydroxy-naphthalene-1, 4-dione | 2, 3-dichloro-5, 8-dihydroxynaphthalene-1, 4-dione | SPECTRUM1505158 | F19943 | BDBM50505246 | BRD-K186771

Specifications & Purity

≥97%(HPLC)(T)

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(HPLC)(T)

Names and Identifiers

• Pubchem Sid: 504750766
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504750766
• Canonical Smiles: C1=CC(=O)C2=C(C1=O)C(=C(C(=C2O)Cl)Cl)O
• IUPAC Name: 6,7-dichloro-5,8-dihydroxynaphthalene-1,4-dione
• InChIKey: KFAVXUQFBGHURZ-UHFFFAOYSA-N
• INCHI: 1S/C10H4Cl2O4/c11-7-8(12)10(16)6-4(14)2-1-3(13)5(6)9(7)15/h1-2,15-16H
• Isomeric SMILES: C1=CC(=O)C2=C(C1=O)C(=C(C(=C2O)Cl)Cl)O
• Molecular Weight: 259.04
• Beilstein: 8(4)2948
• Reaxy-Rn: 4453838
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4453838&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthoquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthoquinones
• Alternative Parents: 1,4-dihydroxy-2-halobenzenoids Quinones Aryl ketones Aryl chlorides Vinylogous acids Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: Naphthoquinone - 1,4-dihydroxy-2-halobenzenoid - Aryl ketone - Quinone - Aryl halide - Aryl chloride - Vinylogous acid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Aromatic homopolycyclic compound
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 197-199 °C (lit.)
• Molecular Weight: 259.040 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 257.949 Da
• Monoisotopic Mass: 257.949 Da
• Topological Polar Surface Area: 74.600 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 334.000
• 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