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Molecule
4-Bromo-3,5-Dihydroxybenzoic Acid
CAS: 16534-12-6 · C7H5BrO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16534-12-6
- Molecular Formula
- C7H5BrO4
- Molecular Mass
- 233.02 g/mol
Identifiers
CAS Registry Number
16534-12-6
SMILES
O=C(O)c1cc(O)c(Br)c(O)c1
InChI Key
NUTRHYYFCDEALP-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
Names and Synonyms
- 4-Bromo-3,5-Dihydroxybenzoic Acid Systematic Name
- Benzoic acid, 4-bromo-3,5-dihydroxy- Synonym
- α-Resorcylic acid, 4-bromo- Synonym
- 4-Bromo-3,5-dihydroxybenzoic acid Synonym
- 4-Bromo-3,5-resorcylic acid Synonym
- NSC 151972 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.02 g/mol | CAS Common Chemistry |
| 233.01699999999997 g/mol | RDKit | |
| 233.017 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(O)=C(Br)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NUTRHYYFCDEALP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3,5-dihydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.5584999999999998 | RDKit |
| 1.5585 | RDKit | |
| Molar Refractivity | 44.43090000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 231.93712074 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
4
3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
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MW = 233.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrO4.
