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2,3,4-Trihydroxybenzoic Acid
CAS: 610-02-6 | C7H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
610-02-6
Molecular Formula:
C7H6O5
Molecular Mass:
170.12 g/mol
Names and Synonyms:
2,3,4-Trihydroxybenzoic Acid
Benzoic acid, 2,3,4-trihydroxy-
2,3,4-Trihydroxybenzoic acid
2,3,4-Trihydroxybenzenecarboxylic acid
4-Pyrogallolcarboxylic acid
NSC 27436
Identifiers:
SMILES:
O=C(O)c1ccc(O)c(O)c1O
InChI:
InChI=1S/C7H6O5/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2,8-10H,(H,11,12)
Key Properties
Melting Point
221 °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 | 170.12 g/mol | CAS Common Chemistry |
| 170.11999999999998 g/mol | RDKit | |
| 170.021523292 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 |
| LogP | 0.5015999999999996 | RDKit |
| Molar Refractivity | 38.39570000000001 | RDKit |
