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1,4-Naphthalenedicarboxylic Acid
CAS: 605-70-9 | C12H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
605-70-9
Molecular Formula:
C12H8O4
Molecular Mass:
216.19 g/mol
Names and Synonyms:
1,4-Naphthalenedicarboxylic Acid
1,4-Naphthalenedicarboxylic acid
1,4-Dicarboxynaphthalene
Identifiers:
SMILES:
O=C(O)c1ccc(C(=O)O)c2ccccc12
InChI:
InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16)
Key Properties
Melting Point
288 °C @ Solvent: Acetic acid
CAS Common Chemistry
Density
1.54 g/cm³
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 | 216.19 g/mol | CAS Common Chemistry |
| 216.192 g/mol | RDKit | |
| 216.042258736 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.54 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)C1=CC=C(C(=O)O)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8O4/c13-11(14)9-5-6-10(12(15)16)8-4-2-1-3-7(8)9/h1-6H,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ABMFBCRYHDZLRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 288 °C @ Solvent: Acetic acid | CAS Common Chemistry |
| Name | 1,4-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 | 2.2362 | RDKit |
| Molar Refractivity | 57.866600000000005 | RDKit |
