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3,5-Dihydroxy-2-Naphthalenecarboxylic Acid
CAS: 89-35-0 | C11H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 89-35-0
- Molecular Formula
- C11H8O4
- Molecular Mass
- 204.18 g/mol
Identifiers
CAS Registry Number
89-35-0
SMILES
O=C(O)c1cc2cccc(O)c2cc1O
InChI Key
YELLAPKUWRTITI-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15)
Names and Synonyms
- 3,5-Dihydroxy-2-Naphthalenecarboxylic Acid Synonym
- 2-Naphthalenecarboxylic acid, 3,5-dihydroxy- Synonym
- 2-Naphthoic acid, 3,5-dihydroxy- Synonym
- 3,5-Dihydroxy-2-naphthalenecarboxylic acid Synonym
- 1,7-Dihydroxy-6-naphthoic acid Synonym
- 2,8-Dihydroxy-3-naphthoic acid Synonym
- 3,5-Dihydroxy-2-carboxynaphthalene Synonym
- 3,5-Dihydroxy-2-naphthoic acid Synonym
- 2,8-Dihydroxynaphthalene-3-carboxylic acid Synonym
- NSC 50694 Synonym
- 1,7-Dihydroxy-6-naphthalenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.18 g/mol | CAS Common Chemistry |
| 204.18099999999998 g/mol | RDKit | |
| 204.181 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=2C=CC=C(O)C2C=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O4/c12-9-3-1-2-6-4-8(11(14)15)10(13)5-7(6)9/h1-5,12-13H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=YELLAPKUWRTITI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Dihydroxy-2-naphthalenecarboxylic 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 |
| 1.9492 | RDKit | |
| Molar Refractivity | 54.23690000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.042258736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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
Related
Related molecules
Other compounds with formula C11H8O4.
