Back to Search
Molecule
4-Bromo-3,5-Dimethoxybenzoic Acid
CAS: 56518-42-4 · C9H9BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 56518-42-4
- Molecular Formula
- C9H9BrO4
- Molecular Mass
- 261.07 g/mol
Identifiers
CAS Registry Number
56518-42-4
SMILES
COc1cc(C(=O)O)cc(OC)c1Br
InChI Key
JNFZULSIYYVRJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)
Names and Synonyms
- 4-Bromo-3,5-Dimethoxybenzoic Acid Synonym
- Benzoic acid, 4-bromo-3,5-dimethoxy- Synonym
- 4-Bromo-3,5-dimethoxybenzoic acid Synonym
- 3,5-Dimethoxy-4-bromobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.07 g/mol | CAS Common Chemistry |
| 261.07099999999997 g/mol | RDKit | |
| 261.071 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(OC)=C(Br)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JNFZULSIYYVRJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3,5-dimethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.760000000000005 Ų | RDKit |
| 55.76 Ų | RDKit | |
| LogP | 2.1645000000000003 | RDKit |
| 2.1645 | RDKit | |
| Molar Refractivity | 54.205300000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 259.968420868 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 261.07 g/mol. Edit any field — others recompute live.
