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Molecule
5-Hydroxyisophthalic Acid
CAS: 618-83-7 · C8H6O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-83-7
- Molecular Formula
- C8H6O5
- Molecular Mass
- 182.13 g/mol
Identifiers
CAS Registry Number
618-83-7
SMILES
O=C(O)c1cc(O)cc(C(=O)O)c1
InChI Key
QNVNLUSHGRBCLO-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
Names and Synonyms
- 5-Hydroxyisophthalic Acid Synonym
- 1,3-Benzenedicarboxylic acid, 5-hydroxy- Synonym
- Isophthalic acid, 5-hydroxy- Synonym
- 5-Hydroxy-1,3-benzenedicarboxylic acid Synonym
- 5-Hydroxyisophthalic acid Synonym
- 3,5-Dicarboxyphenol Synonym
- NSC 302088 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.13 g/mol | CAS Common Chemistry |
| 182.13099999999997 g/mol | RDKit | |
| 182.131 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(O)=CC(=C1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O5/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3,9H,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QNVNLUSHGRBCLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 293 °C | CAS Common Chemistry |
| Name | 5-Hydroxyisophthalic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 94.83 Ų | RDKit |
| LogP | 0.7886 | RDKit |
| Molar Refractivity | 42.025400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.021523292 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 |
|---|
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 = 182.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6O5.
