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Molecule
3,5-Dihydroxybenzoic Acid
CAS: 99-10-5 · C7H6O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-10-5
- Molecular Formula
- C7H6O4
- Molecular Mass
- 154.12 g/mol
Identifiers
CAS Registry Number
99-10-5
SMILES
O=C(O)c1cc(O)cc(O)c1
InChI Key
UYEMGAFJOZZIFP-UHFFFAOYSA-N
InChI
InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11)
Names and Synonyms
- 3,5-Dihydroxybenzoic Acid Systematic Name
- Benzoic acid, 3,5-dihydroxy- Synonym
- α-Resorcylic acid Synonym
- 3,5-Dihydroxybenzoic acid Synonym
- 5-Carboxyresorcinol Synonym
- NSC 22948 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/3,5-Dihydroxybenzoic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=C(O)C=C(O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6O4/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,8-9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=UYEMGAFJOZZIFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 237 °C (decomp) | CAS Common Chemistry |
| Name | 3,5-Dihydroxybenzoic 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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200 ppm
180
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140
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20
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.
