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Molecule
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 Mass
- 154.12 g/mol
Identifiers
CAS Registry Number
490-79-9
SMILES
O=C(O)c1cc(O)ccc1O
InChI Key
WXTMDXOMEHJXQO-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
Names and Synonyms
- Gentisic Acid Synonym
- Benzoic acid, 2,5-dihydroxy- Synonym
- Gentisic acid Synonym
- 2,5-Dihydroxybenzoic acid Synonym
- Hydroquinonecarboxylic acid Synonym
- 5-Hydroxysalicylic acid Synonym
- 2,5-Dioxybenzoic acid Synonym
- Gensigen Synonym
- Gensigon Synonym
- Carboxyhydroquinone Synonym
- 3,6-Dihydroxybenzoic acid Synonym
- Gentisinic acid Synonym
- NSC 27224 Synonym
- NSC 49098 Synonym
- NSC 78825 Synonym
- 2,5-DHBA Synonym
- 2,5-DHB Synonym
- 2,5-Dihydroxybenzenecarboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.12 g/mol | CAS Common Chemistry |
| 154.12099999999998 g/mol | RDKit | |
| 154.121 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Gentisic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC(O)=CC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WXTMDXOMEHJXQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 199.5 °C | CAS Common Chemistry |
| Name | 2,5-Dihydroxybenzoic acid | CAS Common Chemistry |
| Gentisic acid | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | 0.7959999999999998 | RDKit |
| 0.796 | RDKit | |
| Molar Refractivity | 36.730900000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 154.026608672 g/mol | RDKit |
| Boiling Point | 150 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 154.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6O4.
