Tetrafluorophthalic Anhydride - ≥95% , CAS No.652-12-0

CAS: 652-12-0 Cat. No.: T161897 Molecular Weight: 220.08 Beilstein Registry Number: 17(5)11,260 EC Number: 211-485-5 PubChem CID: 69545

GRADE & PURITY ≥95%

Synonyms

SCHEMBL335922 | Tetrafluorophthalicanhydride | 3,4,5,6-Tetrafluorophtlic anhydride | DTXSID30215504 | Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-16-chloro-11,17-dihydroxy-,(11b,16b)-(9ci) | Tetrafluorophthalic anhydride, 97% | FT-0632749 | Tetrafluorophth

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

SCHEMBL335922 | Tetrafluorophthalicanhydride | 3, 4, 5, 6-Tetrafluorophtlic anhydride | DTXSID30215504 | Pregna-1, 4-diene-3, 20-dione, 21-(acetyloxy)-16-chloro-11, 17-dihydroxy-, (11b, 16b)-(9ci) | Tetrafluorophthalic anhydride, 97% | FT-0632749 | Tetrafluorophth

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C12=C(C(=C(C(=C1F)F)F)F)C(=O)OC2=O
• IUPAC Name: 4,5,6,7-tetrafluoro-2-benzofuran-1,3-dione
• InChIKey: BJDDKZDZTHIIJB-UHFFFAOYSA-N
• INCHI: 1S/C8F4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
• Isomeric SMILES: C12=C(C(=C(C(=C1F)F)F)F)C(=O)OC2=O
• PubChem CID: 69545
• Molecular Weight: 220.08
• Beilstein: 17(5)11,260
• Reaxy-Rn: 1347627

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 fluorides Vinylogous halides Carboxylic acid anhydrides Oxacyclic compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phthalic anhydride - Phthalic_anhydride - Isobenzofuranone - Isocoumaran - Aryl fluoride - 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 - Organofluoride - 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 94-96°C(lit.)
• Molecular Weight: 220.080 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 0
• Exact Mass: 219.978 Da
• Monoisotopic Mass: 219.978 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

References

1. Li Mubai, Sun Riming, Chang Jingxi, Dong Jingjin, Tian Qiushuang, Wang Hongze, Li Zihao, Yang Pinghui, Shi Haokun, Yang Chao, Wu Zichao, Li Renzhi, Yang Yingguo, Wang Aifei, Zhang Shitong, Wang Fangfang, Huang Wei, Qin Tianshi.  (2023)  Orientated crystallization of FA-based perovskite via hydrogen-bonded polymer network for efficient and stable solar cells.  Nature Communications,  14  (1): (1-11).  [PMID:36732540] [10.1038/s41467-023-36224-6]

2. Xinyu Feng, Qi Xue, Junlin Zhang, Kaidi Yang, Kunkai Wang, Bozhou Wang, Fuqiang Bi.  (2024)  Research on TNTON/DNTF eutectic characteristics: an exploration of low eutectic mixture based melt-cast explosive carriers.  RSC Advances,  14  (50): (36980-36988).  [PMID:39569120] [10.1039/D4RA03904A]