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3-Bromo-4,5-Difluorobenzoic Acid
CAS: 1244642-73-6 | C7H3BrF2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1244642-73-6
Molecular Formula:
C7H3BrF2O2
Molecular Mass:
237.00 g/mol
Names and Synonyms:
3-Bromo-4,5-Difluorobenzoic Acid
Benzoic acid, 3-bromo-4,5-difluoro-
3-Bromo-4,5-difluorobenzoic acid
Identifiers:
SMILES:
O=C(O)c1cc(F)c(F)c(Br)c1
InChI:
InChI=1S/C7H3BrF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
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=CC(F)=C(F)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=PBUNICLVOHJWRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4,5-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 | 41.017300000000006 | RDKit |
