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Molecule
Methyl 3-Bromo-4-Fluorobenzoate
CAS: 82702-31-6 · C8H6BrFO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82702-31-6
- Molecular Formula
- C8H6BrFO2
- Molecular Mass
- 233.04 g/mol
Identifiers
CAS Registry Number
82702-31-6
SMILES
COC(=O)c1ccc(F)c(Br)c1
InChI Key
JVORYGNKYAXATM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3
Names and Synonyms
- Methyl 3-Bromo-4-Fluorobenzoate Synonym
- Benzoic acid, 3-bromo-4-fluoro-, methyl ester Synonym
- Methyl 3-bromo-4-fluorobenzoate Synonym
- 3-Bromo-4-fluorobenzoic acid methyl ester Synonym
- Methyl 4-fluoro-3-Bromobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.04 g/mol | CAS Common Chemistry |
| 233.03599999999997 g/mol | RDKit | |
| 233.036 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(F)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JVORYGNKYAXATM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-bromo-4-fluorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.3748000000000005 | RDKit |
| 2.3748 | RDKit | |
| 2.22 | chempirical lib | |
| Molar Refractivity | 45.43950000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 231.953519752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 233.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrFO2.
