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4-Bromo-2,6-Difluorobenzoic Acid
CAS: 183065-68-1 | C7H3BrF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
183065-68-1
Molecular Formula:
C7H3BrF2O2
Molecular Mass:
237.00 g/mol
Names and Synonyms:
4-Bromo-2,6-Difluorobenzoic Acid
Benzoic acid, 4-bromo-2,6-difluoro-
4-Bromo-2,6-difluorobenzoic acid
2,6-Difluoro-4-bromobenzoic acid
Identifiers:
SMILES:
O=C(O)c1c(F)cc(Br)cc1F
InChI:
InChI=1S/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12)
Key Properties
Melting Point
196-198 °C @ Solvent: Hexane
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 | 237.00 g/mol | CAS Common Chemistry |
| 236.999 g/mol | RDKit | |
| 235.928447876 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(F)C=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF2O2/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IRHPJGPQWZEZRX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196-198 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 4-Bromo-2,6-difluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.4255000000000004 | RDKit |
| Molar Refractivity | 41.0173 | RDKit |
