Benzophenone-3,3′,4,4′-tetracarboxylic dianhydride(BTDA) - sublimed grade, ≥96%, low metal ion , CAS No.2421-28-5

CAS: 2421-28-5 Cat. No.: B121925 Molecular Weight: 322.23 Beilstein Registry Number: 761777 EC Number: 219-348-1

GRADE & PURITY Sublimed grade, ≥96%, low metal ion

Synonyms

BTDA | 2,2-Diphenyl-4-(dimethylamino)valeronitrile | 4,4'-Carbonyldiphthalic anhydride | benzophenone tetracarboxylic acid dianhydride | Benzophenone-3,3':4,4'-tetracarboxylic dianhydride | A817151 | CAS-2421-28-5 | 3,3',4,4'-Benzophenonetetracarboxylic a

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

BTDA | 2, 2-Diphenyl-4-(dimethylamino)valeronitrile | 4, 4'-Carbonyldiphthalic anhydride | benzophenone tetracarboxylic acid dianhydride | Benzophenone-3, 3':4, 4'-tetracarboxylic dianhydride | A817151 | CAS-2421-28-5 | 3, 3', 4, 4'-Benzophenonetetracarboxylic a

Specifications & Purity

sublimed grade, ≥96%, low metal ion

Storage

Argon charged, Room temperature

Shipped In

Normal

Grade

Sublimed grade

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1C(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
• IUPAC Name: 5-(1,3-dioxo-2-benzofuran-5-carbonyl)-2-benzofuran-1,3-dione
• InChIKey: VQVIHDPBMFABCQ-UHFFFAOYSA-N
• INCHI: 1S/C17H6O7/c18-13(7-1-3-9-11(5-7)16(21)23-14(9)19)8-2-4-10-12(6-8)17(22)24-15(10)20/h1-6H
• Isomeric SMILES: C1=CC2=C(C=C1C(=O)C3=CC4=C(C=C3)C(=O)OC4=O)C(=O)OC2=O
• WGK Germany: 1
• Molecular Weight: 322.23
• Beilstein: 761777
• Reaxy-Rn: 761777
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=761777&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Tetracarboxylic acids and derivatives Phthalic anhydrides Isobenzofuranones Aryl ketones Carboxylic acid anhydrides Oxacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzophenone - Tetracarboxylic acid or derivatives - Phthalic_anhydride - Phthalic anhydride - Benzofuranone - Isobenzofuranone - Isocoumaran - Aryl ketone - Carboxylic acid anhydride - Ketone - Carboxylic acid derivative - Oxacycle - Organoheterocyclic compound - Hydrocarbon derivative - Organic oxygen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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 Dimethylformamide; Soluble in Tetrahydrofuran,Acetone
• Sensitivity: Moisture sensitive
• Flash Point(°F): 615°F
• Flash Point(°C): 324°C
• Boil Point(°C): 320°C/5mm
• Melt Point(°C): 226°C
• Molecular Weight: 322.220 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 322.011 Da
• Monoisotopic Mass: 322.011 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 597.000
• 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

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