4-Bromophthalic Anhydride - ≥97%(GC) , CAS No.86-90-8

CAS: 86-90-8 Cat. No.: B151972 Molecular Weight: 227.01 Beilstein Registry Number: 17485 EC Number: 201-707-9

GRADE & PURITY ≥97%(GC)

Synonyms

AM20060740 | 4-BROMOPHTHALIC ACID ANHYDRIDE | B1693 | 4-Bromophthalic anhydride | 4-Bromo-phthalic anhydride | MFCD00191323 | EINECS 201-707-9 | 2D7E8SD3ZF | P16601 | FS-1200 | SY014696 | AKOS000121183 | 5-Bromo-1,3-dihydro-2-benzofuran-1,3-dione;3-BROMOP

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

AM20060740 | 4-BROMOPHTHALIC ACID ANHYDRIDE | B1693 | 4-Bromophthalic anhydride | 4-Bromo-phthalic anhydride | MFCD00191323 | EINECS 201-707-9 | 2D7E8SD3ZF | P16601 | FS-1200 | SY014696 | AKOS000121183 | 5-Bromo-1, 3-dihydro-2-benzofuran-1, 3-dione;3-BROMOP

Specifications & Purity

≥97%(GC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488183810
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183810
• Canonical Smiles: C1=CC2=C(C=C1Br)C(=O)OC2=O
• IUPAC Name: 5-bromo-2-benzofuran-1,3-dione
• InChIKey: BCKVHOUUJMYIAN-UHFFFAOYSA-N
• INCHI: 1S/C8H3BrO3/c9-4-1-2-5-6(3-4)8(11)12-7(5)10/h1-3H
• Isomeric SMILES: C1=CC2=C(C=C1Br)C(=O)OC2=O
• Molecular Weight: 227.01
• Beilstein: 17485
• Reaxy-Rn: 131285
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=131285&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 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 - 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

• Solubility: Very soluble in Benzene
• Sensitivity: Moisture sensitive
• Boil Point(°C): 301°C
• Melt Point(°C): 106-110°C
• 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. Chen Biao, Huang Wenhuan, Zhang Guoqing.  (2023)  Observation of Chiral-selective room-temperature phosphorescence enhancement via chirality-dependent energy transfer.  Nature Communications,  14  (1): (1-8).  [PMID:36934094] [10.1038/s41467-023-37157-w]

2. Kaiyuan You, Hongyan Yao, Yunhe Zhang, Yu Liu, Shanyou Liu, Ying Song, Shaowei Guan.  (2015)  Phenylethynyl- and naphthylethynyl-terminated hyperbranched polyimides with low melt viscosity.  HIGH PERFORMANCE POLYMERS,      [PMID:] [10.1177/0954008315570398]