1,4,5,8-Naphthalenetetracarboxylic dianhydride(NTDA) - ≥96% , CAS No.81-30-1

CAS: 81-30-1 Cat. No.: N107577 Molecular Weight: 268.18 Beilstein Registry Number: 272788 EC Number: 201-342-5

GRADE & PURITY ≥96%

Synonyms

NTCDA | AKOS003614689 | 1,8:4, 5-Naphthalenetetracarboxylic dianhydride | Isochromeno[6,5,4-def]isochromene-1,3,6,8-tetraone | N0755 | Naphthalene-1,8:4,5-tetracarboxylic dianhydride | NCGC00357221-01 | NSC 84241 | 1,4,5,8-naphthalenetetracarboxylic-1,8:4

Storage

Room temperature,Argon charged

Shipped In

Normal

Overview

1,4,5,8-Naphthalenetetracarboxylic dianhydride (NTCDA) is a tetrafunctional monomer that can be used as an electron transporting material in organic electronics

Specifications

Synonyms

NTCDA | AKOS003614689 | 1, 8:4, 5-Naphthalenetetracarboxylic dianhydride | Isochromeno[6, 5, 4-def]isochromene-1, 3, 6, 8-tetraone | N0755 | Naphthalene-1, 8:4, 5-tetracarboxylic dianhydride | NCGC00357221-01 | NSC 84241 | 1, 4, 5, 8-naphthalenetetracarboxylic-1, 8:4

Specifications & Purity

≥96%

Storage

Room temperature, Argon charged

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 504751153
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751153
• Canonical Smiles: C1=CC2=C3C(=CC=C4C3=C1C(=O)OC4=O)C(=O)OC2=O
• IUPAC Name: 6,13-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
• InChIKey: YTVNOVQHSGMMOV-UHFFFAOYSA-N
• INCHI: 1S/C14H4O6/c15-11-5-1-2-6-10-8(14(18)20-12(6)16)4-3-7(9(5)10)13(17)19-11/h1-4H
• Isomeric SMILES: C1=CC2=C3C(=CC=C4C3=C1C(=O)OC4=O)C(=O)OC2=O
• WGK Germany: 2
• RTECS: QK3695000
• Molecular Weight: 268.18
• Beilstein: 272788
• Reaxy-Rn: 272788
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=272788&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Isocoumarins and derivatives

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Isocoumarins and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocoumarins and derivatives
• Alternative Parents: Naphthalenes 2-benzopyrans Pyranones and derivatives Heteroaromatic compounds Lactones Oxacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isocoumarin - Benzopyran - Naphthalene - 2-benzopyran - Pyranone - Benzenoid - Pyran - Heteroaromatic compound - Lactone - Oxacycle - Organoheterocyclic compound - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as isocoumarins and derivatives. These are polycyclic compounds containing an isochromane which bears a ketone at the carbon C1.
• 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

• Sensitivity: Moisture Sensitive
• Melt Point(°C): >300℃
• Molecular Weight: 268.180 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 268.001 Da
• Monoisotopic Mass: 268.001 Da
• Topological Polar Surface Area: 86.700 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 446.000
• 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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