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Molecule
2,3-Naphthalenedicarboxylic Acid
CAS: 2169-87-1 · C12H8O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2169-87-1
- Molecular Formula
- C12H8O4
- Molecular Mass
- 216.19 g/mol
Identifiers
CAS Registry Number
2169-87-1
SMILES
O=C(O)c1cc2ccccc2cc1C(=O)O
InChI Key
KHARCSTZAGNHOT-UHFFFAOYSA-N
InChI
InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16)
Names and Synonyms
- 2,3-Naphthalenedicarboxylic Acid Synonym
- 2,3-Naphthalenedicarboxylic acid Synonym
- 2,3-Naphthalic acid Synonym
- Naphthalene-2,3-carboxylic acid Synonym
- 2,3-NDA Synonym
- NSC 16063 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.19 g/mol | CAS Common Chemistry |
| 216.19199999999998 g/mol | RDKit | |
| 216.192 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=CC2C=C1C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O4/c13-11(14)9-5-7-3-1-2-4-8(7)6-10(9)12(15)16/h1-6H,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=KHARCSTZAGNHOT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 239-240 °C (decomp) | CAS Common Chemistry |
| Name | 2,3-Naphthalenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.2361999999999997 | RDKit |
| 2.2362 | RDKit | |
| Molar Refractivity | 57.86660000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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 = 216.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H8O4.
