Bromanil - ≥98% , CAS No.488-48-2

CAS: 488-48-2 Cat. No.: T106848 Peso molecular: 423.682 Beilstein Registry Number: 7604 Número EC: 207-679-4 PubChem CID: 68101

GRADE & PURITY ≥98%

Synonyms

2,5-Cyclohexadiene-1,4-dione, 2,3,5,6-tetrabromo- | 2,4-dione, 2,3,5,6-tetrabromo- | p-Benzoquinone,3,5,6-tetrabromo- | AS-18102 | DTXSID20197608 | MFCD00013785 | Tetrabromo-1,4-benzoquinone | EINECS 207-679-4 | Tetrabromobenzoquinone | p-Bromoanil | 2,3,

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

2, 5-Cyclohexadiene-1, 4-dione, 2, 3, 5, 6-tetrabromo- | 2, 4-dione, 2, 3, 5, 6-tetrabromo- | p-Benzoquinone, 3, 5, 6-tetrabromo- | AS-18102 | DTXSID20197608 | MFCD00013785 | Tetrabromo-1, 4-benzoquinone | EINECS 207-679-4 | Tetrabromobenzoquinone | p-Bromoanil | 2, 3,

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504754249
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754249
• Sonrisas canónicas: C1(=C(C(=O)C(=C(C1=O)Br)Br)Br)Br
• IUPAC Name: 2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione
• InChIKey: LWHDQPLUIFIFFT-UHFFFAOYSA-N
• INCHI: 1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
• Isómeros SMILES: C1(=C(C(=O)C(=C(C1=O)Br)Br)Br)Br
• RTECS: DK6772500
• PubChem CID: 68101
• Peso molecular: 423.682
• Beilstein: 7604
• Reaxy-Rn: 1912183

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Cyclic ketones
            • Level7 Quinones
              • Level8 Benzoquinones
                • Level9 P-benzoquinones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Cyclic ketones - Quinones - Benzoquinones
• Direct Parent: P-benzoquinones
• Alternative Parents: Vinylogous halides Alpha-haloketones Vinyl bromides Bromoalkenes Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-benzoquinone - Alpha-haloketone - Vinylogous halide - Bromoalkene - Haloalkene - Vinyl halide - Vinyl bromide - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Aliphatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
• 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

Propiedades químicas y físicas

• Solubilidad: Insoluble in water
• Sensibilidad: Light sensitive.
• Punto de fusión (°C): 290-297°C
• Peso molecular: 423.680 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 423.659 Da
• Monoisotopic Mass: 419.663 Da
• Topological Polar Surface Area: 34.100 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 277.000
• 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. Yinsheng Liu, Hao Guo, Ning Wu, Liping Peng, Mingyue Wang, Jiaying Tian, Jiaxi Xu, Wu Yang.  (2023)  Eu3+-Functionalized Nanoporous Covalent Organic Frameworks for Fluorescence Detection and Removal of Tetracycline.  ACS Applied Nano Materials,      [PMID:] [10.1021/acsanm.3c00323]

2. Tong-Mou Geng, Deng-Kun Li, Zong-Ming Zhu, Ye-Bin Guan, Yu Wang.  (2016)  The synthesis and fluorescence detection properties of benzoquinone-based conjugated microporous/mesoporous polymers.  MICROPOROUS AND MESOPOROUS MATERIALS,      [PMID:] [10.1016/j.micromeso.2016.05.022]

3. Xiao Tu, Jiaxin Hu, Jinghao Peng, Qihan Chen, Yangle Zhao, Zemao Gu.  (2025)  Discovery of thymoquinone analogues with high anthelmintic activity against monogenean infections in goldfish (Carassius auratus).  VETERINARY PARASITOLOGY,      [PMID:39837239] [10.1016/j.vetpar.2025.110401]