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Molecule
Naphthalenetetracarboxylic Dianhydride
CAS: 81-30-1 · C14H4O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-30-1
- Molecular Formula
- C14H4O6
- Molecular Mass
- 268.18 g/mol
Identifiers
CAS Registry Number
81-30-1
SMILES
O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O
InChI Key
YTVNOVQHSGMMOV-UHFFFAOYSA-N
InChI
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
Names and Synonyms
- Naphthalenetetracarboxylic Dianhydride Synonym
- [2]Benzopyrano[6,5,4-def][2]benzopyran-1,3,6,8-tetrone Synonym
- 1,4,5,8-Naphthalenetetracarboxylic 1,8:4,5-dianhydride Synonym
- Naphthalenetetracarboxylic dianhydride Synonym
- 2,7-Dioxapyrene-1,3,6,8-tetrone Synonym
- 1,4,5,8-Naphthalenetetracarboxylic acid dianhydride Synonym
- 1,8:4,5-Naphthalenetetracarboxylic dianhydride Synonym
- 1,4,5,8-Naphthalenetetracarboxylic dianhydride Synonym
- NTCDA Synonym
- Naphthalic 1,8:4,5-dianhydride Synonym
- NSC 84241 Synonym
- Naphthalenetetracarboxylic anhydride Synonym
- 1,4,5,8-Tetracarboxynaphthalene dianhydride Synonym
- 1,4,5,8-Naphthalenetetracarboxylic acid-1,8:4,5-dianhydride Synonym
- Naphthalene-4,5,8,9-tetracarboxylic dianhydride Synonym
- 1,4,5,8-Naphthalic dianhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.18 g/mol | CAS Common Chemistry |
| 268.17999999999995 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Naphthalenetetracarboxylic_dianhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC=C3C(=O)OC(=O)C4=CC=C1C2=C43 | CAS Common Chemistry |
| InChI | 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 | CAS Common Chemistry |
| InChI Key | InChIKey=YTVNOVQHSGMMOV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 450 °C | CAS Common Chemistry |
| Name | Naphthalenetetracarboxylic dianhydride | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.74000000000001 Ų | RDKit |
| 86.74 Ų | RDKit | |
| LogP | 1.4610000000000003 | RDKit |
| 1.461 | RDKit | |
| Molar Refractivity | 63.440000000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 268.00078784799996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 268.18 g/mol. Edit any field — others recompute live.
