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Molecule
Methyl 4-Bromo-2-Methoxybenzoate
CAS: 139102-34-4 · C9H9BrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 139102-34-4
- Molecular Formula
- C9H9BrO3
- Molecular Mass
- 245.07 g/mol
Identifiers
CAS Registry Number
139102-34-4
SMILES
COC(=O)c1ccc(Br)cc1OC
InChI Key
WPGAGRPPDYAZAD-UHFFFAOYSA-N
InChI
InChI=1S/C9H9BrO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3
Names and Synonyms
- Methyl 4-Bromo-2-Methoxybenzoate Common Name
- Benzoic acid, 4-bromo-2-methoxy-, methyl ester Synonym
- Methyl 4-bromo-2-methoxybenzoate Synonym
- 4-Bromo-2-methoxybenzoic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.07 g/mol | CAS Common Chemistry |
| 245.07199999999997 g/mol | RDKit | |
| 245.072 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(Br)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H9BrO3/c1-12-8-5-6(10)3-4-7(8)9(11)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WPGAGRPPDYAZAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-bromo-2-methoxybenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.2443 | RDKit |
| 2.03 | chempirical lib | |
| Molar Refractivity | 52.033500000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 243.973506248 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 245.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9BrO3.
