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2,3-Dihydroxy-1,4-Benzenedicarboxylic Acid
CAS: 19829-72-2 | C8H6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19829-72-2
Molecular Formula:
C8H6O6
Molecular Mass:
198.13 g/mol
Names and Synonyms:
2,3-Dihydroxy-1,4-Benzenedicarboxylic Acid
1,4-Benzenedicarboxylic acid, 2,3-dihydroxy-
Terephthalic acid, 2,3-dihydroxy-
2,3-Dihydroxy-1,4-benzenedicarboxylic acid
2,3-Dihydroxyterephthalic acid
NSC 38869
2,3-Dihydroxy-p-benzenediacetic acid
Identifiers:
SMILES:
O=C(O)c1ccc(C(=O)O)c(O)c1O
InChI:
InChI=1S/C8H6O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14)
Key Properties
Melting Point
293 °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 | 198.13 g/mol | CAS Common Chemistry |
| 198.01643791200001 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(=O)O)C(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O6/c9-5-3(7(11)12)1-2-4(6(5)10)8(13)14/h1-2,9-10H,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=OHLSHRJUBRUKAN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293 °C | CAS Common Chemistry |
| Name | 2,3-Dihydroxy-1,4-benzenedicarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 115.06 Ų | RDKit |
| LogP | 0.4941999999999998 | RDKit |
| Molar Refractivity | 43.690200000000004 | RDKit |
