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Molecule
3-Bromo-4-Hydroxybenzoic Acid
CAS: 14348-41-5 · C7H5BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14348-41-5
- Molecular Formula
- C7H5BrO3
- Molecular Mass
- 217.02 g/mol
Identifiers
CAS Registry Number
14348-41-5
SMILES
O=C(O)c1ccc(O)c(Br)c1
InChI Key
XMEQDAIDOBVHEK-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
Names and Synonyms
- 3-Bromo-4-Hydroxybenzoic Acid Systematic Name
- Benzoic acid, 3-bromo-4-hydroxy- Synonym
- 3-Bromo-4-hydroxybenzoic acid Synonym
- m-Bromo-p-hydroxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.02 g/mol | CAS Common Chemistry |
| 217.01799999999997 g/mol | RDKit | |
| 217.018 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XMEQDAIDOBVHEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177 °C | CAS Common Chemistry |
| Name | 3-Bromo-4-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 1.8528999999999998 | RDKit |
| 1.8529 | RDKit | |
| Molar Refractivity | 42.76610000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.94220612 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 217.02 g/mol. Edit any field — others recompute live.
