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Molecule
Gallic Acid
CAS: 149-91-7 · C7H6O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 149-91-7
- Molecular Formula
- C7H6O5
- Molecular Mass
- 170.12 g/mol
Identifiers
CAS Registry Number
149-91-7
SMILES
O=C(O)c1cc(O)c(O)c(O)c1
InChI Key
LNTHITQWFMADLM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Names and Synonyms
- Gallic Acid Synonym
- Benzoic acid, 3,4,5-trihydroxy- Synonym
- Gallic acid Synonym
- 3,4,5-Trihydroxybenzoic acid Synonym
- NSC 20103 Synonym
- NSC 674319 Synonym
- 3,4,5-Hydroxybenzoic acid Synonym
- A 1925-04 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 | |
| Density | 169.00 g/cm³ | CAS Common Chemistry |
| 169 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gallic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(O)=C(O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=LNTHITQWFMADLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | Gallic 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 | 0.5015999999999998 | 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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Quick conversion
MW = 170.12 g/mol; density = 169.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O5.
