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1,8-Naphthalic Anhydride
CAS: 81-84-5 | C12H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-84-5
Molecular Formula:
C12H6O3
Molecular Mass:
198.18 g/mol
Names and Synonyms:
1,8-Naphthalic Anhydride
1H,3H-Naphtho[1,8-cd]pyran-1,3-dione
Naphthalic anhydride
1,8-Naphthalic anhydride
Protect (agrochemical)
1,8-Naphthalenedicarboxylic acid anhydride
1,8-Naphthalic acid anhydride
1,8-Naphthalenedicarboxylic anhydride
Protect
1,8-Naphthoic anhydride
NSC 5747
1,8-Naphthanoic anhydride
Naphthalene-2,6-dicarboxylic acid anhydride
Identifiers:
SMILES:
O=C1OC(=O)c2cccc3cccc1c23
InChI:
InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H
Key Properties
Melting Point
270 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.18 g/mol | CAS Common Chemistry |
| 198.17699999999996 g/mol | RDKit | |
| 198.03169405199998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,8-Naphthalic_anhydride | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2=CC=CC3=CC=CC1=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C12H6O3/c13-11-8-5-1-3-7-4-2-6-9(10(7)8)12(14)15-11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=GRSMWKLPSNHDHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 270 °C | CAS Common Chemistry |
| Name | Naphthalic anhydride | CAS Common Chemistry |
| 1,8-Naphthalic 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 |
| LogP | 2.1504000000000003 | RDKit |
| Molar Refractivity | 53.69400000000002 | RDKit |
