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Molecule
5-Bromo-2-Methoxybenzoic Acid
CAS: 2476-35-9 · C8H7BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2476-35-9
- Molecular Formula
- C8H7BrO3
- Molecular Mass
- 231.05 g/mol
Identifiers
CAS Registry Number
2476-35-9
SMILES
COc1ccc(Br)cc1C(=O)O
InChI Key
JFDUXZIRWBYBAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7BrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)
Names and Synonyms
- 5-Bromo-2-Methoxybenzoic Acid Synonym
- Benzoic acid, 5-bromo-2-methoxy- Synonym
- o-Anisic acid, 5-bromo- Synonym
- 5-Bromo-2-methoxybenzoic acid Synonym
- 5-Bromo-o-anisic acid Synonym
- 2-Methoxy-5-bromobenzoic acid Synonym
- Benzoic acid, 3-(bromocarbonyl)-4-methoxy- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.05 g/mol | CAS Common Chemistry |
| 231.045 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 229.957856184 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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 = 231.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7BrO3.
