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Molecule
3,4,5-Trihydroxybenzoic Acid Hydrate (1:1)
CAS: 5995-86-8 · C7H8O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5995-86-8
- Molecular Formula
- C7H8O6
- Molecular Mass
- 188.13 g/mol
Identifiers
CAS Registry Number
5995-86-8
SMILES
O.O=C(O)c1cc(O)c(O)c(O)c1
InChI Key
IUTKPPDDLYYMBE-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2
Names and Synonyms
- 3,4,5-Trihydroxybenzoic Acid Hydrate (1:1) Synonym
- Benzoic acid, 3,4,5-trihydroxy-, hydrate (1:1) Synonym
- Gallic acid, monohydrate Synonym
- Benzoic acid, 3,4,5-trihydroxy-, monohydrate Synonym
- 3,4,5-Trihydroxybenzoic acid hydrate (1:1) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.13 g/mol | CAS Common Chemistry |
| 188.135 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(O)=C(O)C(O)=C1.O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5.H2O/c8-4-1-3(7(11)12)2-5(9)6(4)10;/h1-2,8-10H,(H,11,12);1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IUTKPPDDLYYMBE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 258-260 °C | CAS Common Chemistry |
| Name | 3,4,5-Trihydroxybenzoic acid hydrate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.49 Ų | RDKit |
| LogP | -0.32310000000000005 | RDKit |
| -0.3231 | RDKit | |
| Molar Refractivity | 42.00950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.03208797599999 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 = 188.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O6.
