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Molecule
4-Amino-1,8-Naphthalic Anhydride
CAS: 6492-86-0 · C12H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6492-86-0
- Molecular Formula
- C12H7NO3
- Molecular Mass
- 213.19 g/mol
Identifiers
CAS Registry Number
6492-86-0
SMILES
Nc1ccc2c3c(cccc13)C(=O)OC2=O
InChI Key
QIXHMCMCFSNKOG-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Amino-1,8-Naphthalic Anhydride Synonym
- 1H,3H-Naphtho[1,8-cd]pyran-1,3-dione, 6-amino- Synonym
- Naphthalic anhydride, 4-amino- Synonym
- 6-Amino-1H,3H-naphtho[1,8-cd]pyran-1,3-dione Synonym
- 4-Amino-1,8-naphthalic anhydride Synonym
- 4-Amino-1,8-naphthalenedicarboxylic anhydride Synonym
- NSC 7564 Synonym
- 4-Amino-1,8-naphthalene anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.19 g/mol | CAS Common Chemistry |
| 213.19199999999998 g/mol | RDKit | |
| 213.192 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 |
| 69.39 Ų | RDKit | |
| LogP | 1.7326 | RDKit |
| Molar Refractivity | 58.1064 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 213.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H7NO3.
