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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
Names and Synonyms:
3,5-Dihydroxy-2-Naphthalenecarboxylic Acid
2-Naphthalenecarboxylic acid, 3,5-dihydroxy-
2-Naphthoic acid, 3,5-dihydroxy-
3,5-Dihydroxy-2-naphthalenecarboxylic acid
1,7-Dihydroxy-6-naphthoic acid
2,8-Dihydroxy-3-naphthoic acid
3,5-Dihydroxy-2-carboxynaphthalene
3,5-Dihydroxy-2-naphthoic acid
2,8-Dihydroxynaphthalene-3-carboxylic acid
NSC 50694
1,7-Dihydroxy-6-naphthalenecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc2cccc(O)c2cc1O
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)
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)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 |
| Molar Refractivity | 54.23690000000002 | RDKit |
