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Molecule
1,4,5,8-Naphthalenetetracarboxylic Acid
CAS: 128-97-2 · C14H8O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 128-97-2
- Molecular Formula
- C14H8O8
- Molecular Mass
- 304.21 g/mol
Identifiers
CAS Registry Number
128-97-2
SMILES
O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12
InChI Key
OLAPPGSPBNVTRF-UHFFFAOYSA-N
InChI
InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
Names and Synonyms
- 1,4,5,8-Naphthalenetetracarboxylic Acid Synonym
- 1,4,5,8-Naphthalenetetracarboxylic acid Synonym
- Tetra acid Synonym
- 1,4,5,8-Tetracarboxynaphthalene Synonym
- NSC 66207 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 304.21 g/mol | CAS Common Chemistry |
| 304.21000000000004 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(=O)O)C=2C(=CC=C(C(=O)O)C12)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C14H8O8/c15-11(16)5-1-2-6(12(17)18)10-8(14(21)22)4-3-7(9(5)10)13(19)20/h1-4H,(H,15,16)(H,17,18)(H,19,20)(H,21,22) | CAS Common Chemistry |
| InChI Key | InChIKey=OLAPPGSPBNVTRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180 °C | CAS Common Chemistry |
| Name | 1,4,5,8-Naphthalenetetracarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 149.2 Ų | RDKit |
| LogP | 1.6326 | RDKit |
| Molar Refractivity | 71.7852 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 304.02191721599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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100
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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 = 304.21 g/mol. Edit any field — others recompute live.
