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1,4-Dihydroxy-2-Naphthoic Acid
CAS: 31519-22-9 | C11H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31519-22-9
Molecular Formula:
C11H8O4
Molecular Mass:
204.18 g/mol
Names and Synonyms:
1,4-Dihydroxy-2-Naphthoic Acid
2-Naphthalenecarboxylic acid, 1,4-dihydroxy-
2-Naphthoic acid, 1,4-dihydroxy-
1,4-Dihydroxy-2-naphthalenecarboxylic acid
1,4-Dihydroxy-2-naphthoate
1,4-Dihydroxy-2-naphthoic acid
1,4-Dihydroxy-2-carboxy naphthoic acid
Identifiers:
SMILES:
O=C(O)c1cc(O)c2ccccc2c1O
InChI:
InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)
Key Properties
Melting Point
424 °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 | 204.18 g/mol | CAS Common Chemistry |
| 204.18099999999998 g/mol | RDKit | |
| 204.042258736 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(O)C=2C=CC=CC2C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=VOJUXHHACRXLTD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 424 °C | CAS Common Chemistry |
| Name | 1,4-Dihydroxy-2-naphthoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 1.9491999999999998 | RDKit |
| Molar Refractivity | 54.23690000000001 | RDKit |
