Back to Search
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
Names and Synonyms:
Gallic Acid
Benzoic acid, 3,4,5-trihydroxy-
Gallic acid
3,4,5-Trihydroxybenzoic acid
NSC 20103
NSC 674319
3,4,5-Hydroxybenzoic acid
A 1925-04
Identifiers:
SMILES:
O=C(O)c1cc(O)c(O)c(O)c1
InChI:
InChI=1S/C7H6O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,8-10H,(H,11,12)
Key Properties
Melting Point
210 °C
CAS Common Chemistry
Density
169.00 g/cm³
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 | |
| Density | 169.00 g/cm³ | CAS Common Chemistry |
| 169 g/cm3 @ Temp: 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 |
| LogP | 0.5015999999999998 | RDKit |
| Molar Refractivity | 38.39570000000001 | RDKit |
