3-Bromophthalic anhydride - ≥98% , CAS No.82-73-5

CAS: 82-73-5 Cat. No.: B186791 Molecular Weight: 227 EC Number: 676-366-6

GRADE & PURITY ≥98%

Synonyms

bromophthalic anhydride | FS-2185 | 4-bromo-2-benzofuran-1,3-dione | B4061 | 4-bromo-1,3-dihydro-2-benzofuran-1,3-dione | Bromophtalic anhydride | SY010203 | 3-Bromophthalic anhydride | AKOS015920235 | 4-bromo-isobenzofuran-1,3-dione | 4-Bromoisobenzofura

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

bromophthalic anhydride | FS-2185 | 4-bromo-2-benzofuran-1, 3-dione | B4061 | 4-bromo-1, 3-dihydro-2-benzofuran-1, 3-dione | Bromophtalic anhydride | SY010203 | 3-Bromophthalic anhydride | AKOS015920235 | 4-bromo-isobenzofuran-1, 3-dione | 4-Bromoisobenzofura

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189604
• Canonical Smiles: C1=CC2=C(C(=C1)Br)C(=O)OC2=O
• IUPAC Name: 4-bromo-2-benzofuran-1,3-dione
• InChIKey: AQBFKBMMIDHCFS-UHFFFAOYSA-N
• INCHI: 1S/C8H3BrO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H
• Isomeric SMILES: C1=CC2=C(C(=C1)Br)C(=O)OC2=O
• Molecular Weight: 227
• Reaxy-Rn: 135799
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=135799&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Melt Point(°C): 132-134℃
• Molecular Weight: 227.010 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 225.927 Da
• Monoisotopic Mass: 225.927 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 238.000
• 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

References

1. Shengjun Xu, Kuisuo Yang, Xiaojuan Wang, Kaiwen Ge, Huacheng Xu, Yijun Huang, Weizheng Zhang, Congjie Gao, Xueli Gao.  (2024)  Zwitterionic nanofiltration membrane with enhanced perm-selectivity and antifouling property via introducing acyl chloride monomer with rigid pyrrolidinyl group.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.129166]

2. Siyu Guo, Xueting Ren, Xijiao Ren, Jinming He, Huocheng Yang, Wei Zhou, Menghuan Li, Lulu Wang, Yan Hu, Zhong Luo.  (2026)  Supramolecular DNA Di-Tetrahedral Neoadjuvants Dynamically Prime Melanoma Microenvironment for Enhancing Radio-Immunotherapy Responses.  ADVANCED FUNCTIONAL MATERIALS,      [PMID:] [10.1002/adfm.202524385]