Tetrabromophthalic anhydride - ≥98% , CAS No.632-79-1

CAS: 632-79-1 Cat. No.: T473520 Peso molecular: 463.7 Beilstein Registry Number: 17485 Número EC: 211-185-4 PubChem CID: 12443

GRADE & PURITY ≥98%

Synonyms

3,4,5,6-TETRABROMOPHTHALIC ANHYDRIDE | MFCD00005919 | BR1206 | FT-0656322 | 4,5,6,7-tetrabromo-2-benzouran-1,3-dione | Dion 6692 (VAN) | CCRIS 6201 | 1,3-Isobenzofurandione, 4,5,6,7-tetrabromo- | Q8E543QKMK | Saytex RB-49 | NSC4874 | NSC-4874 | 4,5,6,7-Te

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Sinónimos

3, 4, 5, 6-TETRABROMOPHTHALIC ANHYDRIDE | MFCD00005919 | BR1206 | FT-0656322 | 4, 5, 6, 7-tetrabromo-2-benzouran-1, 3-dione | Dion 6692 (VAN) | CCRIS 6201 | 1, 3-Isobenzofurandione, 4, 5, 6, 7-tetrabromo- | Q8E543QKMK | Saytex RB-49 | NSC4874 | NSC-4874 | 4, 5, 6, 7-Te

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C12=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OC2=O
• IUPAC Name: 4,5,6,7-tetrabromo-2-benzofuran-1,3-dione
• InChIKey: QHWKHLYUUZGSCW-UHFFFAOYSA-N
• INCHI: 1S/C8Br4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
• Isómeros SMILES: C12=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OC2=O
• RTECS: TI3350000
• PubChem CID: 12443
• Peso molecular: 463.7
• Beilstein: 17485
• Reaxy-Rn: 18908

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Benzofuranones

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Benzofuranones
• Intermediate Tree Nodes: Not available
• Direct Parent: Phthalic anhydrides
• Alternative Parents: Isobenzofuranones Dicarboxylic acids and derivatives Benzenoids Aryl bromides Vinylogous halides Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Aryl bromide - Aryl halide - Dicarboxylic acid or derivatives - Benzenoid - Carboxylic acid anhydride - Vinylogous halide - Carboxylic acid derivative - Oxacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Organobromide - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phthalic anhydrides. These are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
• 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

Objetivos asociados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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Lymphoblastoid cell (5959 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

Objetivos asociados (no humanos)

Plasmodium falciparum (966862 Activities)

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Insoluble in water, insoluble in ethanol, slightly soluble in benzene, soluble in xylene and acetic acid
• Sensibilidad: Moisture sensitive
• Punto de fusión (°C): 280°C(lit.)
• Peso molecular: 463.700 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 463.654 Da
• Monoisotopic Mass: 459.658 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 291.000
• 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

Referencias

1. Rui Hou, Qianyi Huang, Yunfeng Pan, Lang Lin, Shan Liu, Hengxiang Li, Xiangrong Xu.  (2022)  Novel Brominated Flame Retardants (NBFRs) in a Tropical Marine Food Web from the South China Sea: The Influence of Hydrophobicity and Biotransformation on Structure-Related Trophodynamics.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:35175039] [10.1021/acs.est.1c08104]