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4-Amino-1,8-Naphthalic Anhydride
CAS: 6492-86-0 | C12H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6492-86-0
Molecular Formula:
C12H7NO3
Molecular Mass:
213.19 g/mol
Names and Synonyms:
4-Amino-1,8-Naphthalic Anhydride
1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-amino-
Naphthalic anhydride, 4-amino-
6-Amino-1H,3H-naphtho[1,8-cd]pyran-1,3-dione
4-Amino-1,8-naphthalic anhydride
4-Amino-1,8-naphthalenedicarboxylic anhydride
NSC 7564
4-Amino-1,8-naphthalene anhydride
Identifiers:
SMILES:
Nc1ccc2c3c(cccc13)C(=O)OC2=O
InChI:
InChI=1S/C12H7NO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H,13H2
Key Properties
Melting Point
>350 °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 | 213.19 g/mol | CAS Common Chemistry |
| 213.19199999999998 g/mol | RDKit | |
| 213.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC=C(N)C=3C=CC=C1C23 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7NO3/c13-9-5-4-8-10-6(9)2-1-3-7(10)11(14)16-12(8)15/h1-5H,13H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QIXHMCMCFSNKOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >350 °C | CAS Common Chemistry |
| Name | 4-Amino-1,8-naphthalic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.39000000000001 Ų | RDKit |
| LogP | 1.7326 | RDKit |
| Molar Refractivity | 58.1064 | RDKit |
