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Molecule
Methyl 4-Bromo-2,6-Difluorobenzoate
CAS: 773134-11-5 · C8H5BrF2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 773134-11-5
- Molecular Formula
- C8H5BrF2O2
- Molecular Mass
- 251.03 g/mol
Identifiers
CAS Registry Number
773134-11-5
SMILES
COC(=O)c1c(F)cc(Br)cc1F
InChI Key
JBXJLZRTTCGLNR-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3
Names and Synonyms
- Methyl 4-Bromo-2,6-Difluorobenzoate Synonym
- Benzoic acid, 4-bromo-2,6-difluoro-, methyl ester Synonym
- Methyl 4-bromo-2,6-difluorobenzoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.03 g/mol | CAS Common Chemistry |
| 251.02599999999998 g/mol | RDKit | |
| 251.026 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=C(F)C=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrF2O2/c1-13-8(12)7-5(10)2-4(9)3-6(7)11/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBXJLZRTTCGLNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-bromo-2,6-difluorobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5139000000000005 | RDKit |
| 2.5139 | RDKit | |
| 2.51 | chempirical lib | |
| Molar Refractivity | 45.39750000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 249.94409794 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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
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MW = 251.03 g/mol. Edit any field — others recompute live.
