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Gentisic Acid
CAS: 490-79-9 | C7H6O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
490-79-9
Molecular Formula:
C7H6O4
Molecular Weight:
154.12099999999998 g/mol
Names and Synonyms:
Gentisic Acid
Benzoic acid, 2,5-dihydroxy-
Gentisic acid
2,5-Dihydroxybenzoic acid
Hydroquinonecarboxylic acid
5-Hydroxysalicylic acid
2,5-Dioxybenzoic acid
Gensigen
Gensigon
Carboxyhydroquinone
3,6-Dihydroxybenzoic acid
Gentisinic acid
NSC 27224
NSC 49098
NSC 78825
2,5-DHBA
2,5-DHB
2,5-Dihydroxybenzenecarboxylic acid
Identifiers:
SMILES:
O=C(O)c1cc(O)ccc1O
InChI:
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.12099999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.026608672 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 77.76 Ų | RDKit |
| Physical Properties | LogP | 0.7959999999999998 | RDKit |
| cas-melting-point | 199.5 °C | Legacy Database | |
| molecular_mass | 154.12 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Gentisic_acid | Legacy Database | |
| cas-boiling-point | 150 °C @ Press: 12 Torr | Legacy Database | |
| cas-canonical-smile | O=C(O)C1=CC(O)=CC=C1O | Legacy Database | |
| cas-inchi | InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2,5-Dihydroxybenzoic acid | Legacy Database | |
| wikipedia-name | Gentisic acid | Legacy Database | |
| Molar | Molar Refractivity | 36.730900000000005 | RDKit |
