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5-Bromo-2-Methoxybenzoic Acid
CAS: 2476-35-9 | C8H7BrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2476-35-9
Molecular Formula:
C8H7BrO3
Molecular Mass:
231.05 g/mol
Names and Synonyms:
5-Bromo-2-Methoxybenzoic Acid
Benzoic acid, 5-bromo-2-methoxy-
o-Anisic acid, 5-bromo-
5-Bromo-2-methoxybenzoic acid
5-Bromo-o-anisic acid
2-Methoxy-5-bromobenzoic acid
Benzoic acid, 3-(bromocarbonyl)-4-methoxy-
Identifiers:
SMILES:
COc1ccc(Br)cc1C(=O)O
InChI:
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
Key Properties
Melting Point
121 °C
CAS Common Chemistry
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 | 231.05 g/mol | CAS Common Chemistry |
| 231.045 g/mol | RDKit | |
| 229.957856184 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Br)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JFDUXZIRWBYBAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 2.1559 | RDKit |
| Molar Refractivity | 47.65330000000001 | RDKit |
