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Molecule
2,3,4-Trihydroxybenzoic Acid
CAS: 610-02-6 · C7H6O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 610-02-6
- Molecular Formula
- C7H6O5
- Molecular Mass
- 170.12 g/mol
Identifiers
CAS Registry Number
610-02-6
SMILES
O=C(O)c1ccc(O)c(O)c1O
InChI Key
BRRSNXCXLSVPFC-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
Names and Synonyms
- 2,3,4-Trihydroxybenzoic Acid Systematic Name
- Benzoic acid, 2,3,4-trihydroxy- Synonym
- 2,3,4-Trihydroxybenzoic acid Synonym
- 2,3,4-Trihydroxybenzenecarboxylic acid Synonym
- 4-Pyrogallolcarboxylic acid Synonym
- NSC 27436 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.12 g/mol | CAS Common Chemistry |
| 170.11999999999998 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(O)C(O)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BRRSNXCXLSVPFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | 2,3,4-Trihydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.99000000000001 Ų | RDKit |
| 97.99 Ų | RDKit | |
| LogP | 0.5015999999999996 | RDKit |
| 0.5016 | RDKit | |
| Molar Refractivity | 38.39570000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 170.021523292 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 = 170.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O5.
