6-Bromobenzo[de]isochromene-1,3-dione - ≥96% , CAS No.81-86-7

CAS: 81-86-7 Cat. No.: B590251 Molecular Weight: 277.07 EC Number: 201-382-3

GRADE & PURITY ≥96%

Synonyms

4-Bromo-1,8-naphthalic anhydride | A864489 | STL224022 | MFCD00006927 | SCHEMBL320954 | 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione | AC-10946 | FT-0600735 | 6-bromo-1H,3H-naphtho[l,8-cd]pyran-1,3-dione | F0020-1844 | A

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

4-Bromo-1, 8-naphthalic anhydride | A864489 | STL224022 | MFCD00006927 | SCHEMBL320954 | 8-bromo-3-oxatricyclo[7.3.1.05, 13]trideca-1(12), 5(13), 6, 8, 10-pentaene-2, 4-dione | AC-10946 | FT-0600735 | 6-bromo-1H, 3H-naphtho[l, 8-cd]pyran-1, 3-dione | F0020-1844 | A

Specifications & Purity

≥96%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3=O)Br
• IUPAC Name: 8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
• InChIKey: DTUOTSLAFJCQHN-UHFFFAOYSA-N
• INCHI: 1S/C12H5BrO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H
• Isomeric SMILES: C1=CC2=C(C=CC3=C2C(=C1)C(=O)OC3=O)Br
• Molecular Weight: 277.07
• Reaxy-Rn: 179311
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=179311&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,8-naphthalic anhydrides
• Alternative Parents: 2-benzopyrans Dicarboxylic acids and derivatives Aryl bromides Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1,8-naphthalic anhydride - Benzopyran - 2-benzopyran - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - Carboxylic acid anhydride - Oxacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organohalogen compound - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,8-naphthalic anhydrides. These are organic aromatic compounds that contain a naphthalene carrying two carboxyl groups at the 1- and 8-positions. In naphthalene anhydrides, the two carboxyl groups at the 1- and 8-positions share one oxygen 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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Vero (26788 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive; Heat sensitive
• Molecular Weight: 277.070 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 275.942 Da
• Monoisotopic Mass: 275.942 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 341.000
• 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

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