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Molecule
2,3-Dihydroxy-1,4-Benzenedicarboxylic Acid
CAS: 19829-72-2 · C8H6O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19829-72-2
- Molecular Formula
- C8H6O6
- Molecular Mass
- 198.13 g/mol
Identifiers
CAS Registry Number
19829-72-2
SMILES
O=C(O)c1ccc(C(=O)O)c(O)c1O
InChI Key
OHLSHRJUBRUKAN-UHFFFAOYSA-N
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)
Names and Synonyms
- 2,3-Dihydroxy-1,4-Benzenedicarboxylic Acid Systematic Name
- 1,4-Benzenedicarboxylic acid, 2,3-dihydroxy- Synonym
- Terephthalic acid, 2,3-dihydroxy- Synonym
- 2,3-Dihydroxy-1,4-benzenedicarboxylic acid Synonym
- 2,3-Dihydroxyterephthalic acid Synonym
- NSC 38869 Synonym
- 2,3-Dihydroxy-p-benzenediacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.13 g/mol | CAS Common Chemistry |
| 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 |
| 0.4942 | RDKit | |
| Molar Refractivity | 43.690200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.01643791200001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 198.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O6.
