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4-Bromo-3,5-Dihydroxybenzoic Acid
CAS: 16534-12-6 | C7H5BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16534-12-6
Molecular Formula:
C7H5BrO4
Molecular Mass:
233.02 g/mol
Names and Synonyms:
4-Bromo-3,5-Dihydroxybenzoic Acid
Benzoic acid, 4-bromo-3,5-dihydroxy-
α-Resorcylic acid, 4-bromo-
4-Bromo-3,5-dihydroxybenzoic acid
4-Bromo-3,5-resorcylic acid
NSC 151972
Identifiers:
SMILES:
O=C(O)c1cc(O)c(Br)c(O)c1
InChI:
InChI=1S/C7H5BrO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.02 g/mol | CAS Common Chemistry |
| 233.01699999999997 g/mol | RDKit | |
| 231.93712074 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 |
| Molar Refractivity | 44.43090000000001 | RDKit |
