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Molecule
6-Hydroxy-1-Naphthoic Acid
CAS: 2437-17-4 · C11H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2437-17-4
- Molecular Formula
- C11H8O3
- Molecular Mass
- 188.18 g/mol
Identifiers
CAS Registry Number
2437-17-4
SMILES
O=C(O)c1cccc2cc(O)ccc12
InChI Key
JCJUKCIXTRWAQY-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14)
Names and Synonyms
- 6-Hydroxy-1-Naphthoic Acid Synonym
- 1-Naphthalenecarboxylic acid, 6-hydroxy- Synonym
- 1-Naphthoic acid, 6-hydroxy- Synonym
- 6-Hydroxy-1-naphthalenecarboxylic acid Synonym
- 6-Hydroxy-1-naphthoic acid Synonym
- 2-Hydroxy-5-naphthoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.18 g/mol | CAS Common Chemistry |
| 188.182 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC2=CC(O)=CC=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O3/c12-8-4-5-9-7(6-8)2-1-3-10(9)11(13)14/h1-6,12H,(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=JCJUKCIXTRWAQY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-209 °C | CAS Common Chemistry |
| Name | 6-Hydroxy-1-naphthoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 2.2436 | RDKit |
| Molar Refractivity | 52.57210000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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 |
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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 = 188.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H8O3.
