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Molecule
2,3-Naphthalenedicarboxylic Anhydride
CAS: 716-39-2 · C12H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 716-39-2
- Molecular Formula
- C12H6O3
- Molecular Mass
- 198.18 g/mol
Identifiers
CAS Registry Number
716-39-2
SMILES
O=C1OC(=O)c2cc3ccccc3cc21
InChI Key
IZJDCINIYIMFGX-UHFFFAOYSA-N
InChI
InChI=1S/C12H6O3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H
Names and Synonyms
- 2,3-Naphthalenedicarboxylic Anhydride Systematic Name
- Naphtho[2,3-c]furan-1,3-dione Synonym
- 2,3-Naphthalenedicarboxylic anhydride Synonym
- 1,3-ββ-Isonaphthofurandione Synonym
- 2,3-Naphthalenedicarboxylic acid anhydride Synonym
- 2,3-Naphthalic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.18 g/mol | CAS Common Chemistry |
| 198.177 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC=3C=CC=CC3C=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6O3/c13-11-9-5-7-3-1-2-4-8(7)6-10(9)12(14)15-11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=IZJDCINIYIMFGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 246 °C | CAS Common Chemistry |
| Name | 2,3-Naphthalenedicarboxylic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| 43.37 Ų | RDKit | |
| LogP | 2.1504000000000003 | RDKit |
| 2.1504 | RDKit | |
| Molar Refractivity | 53.694000000000024 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.03169405199998 g/mol | RDKit |
| Boiling Point | 275-280 °C @ 100 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 198.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H6O3.
