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Molecule
4-Bromo-2-Fluorobenzoic Acid
CAS: 112704-79-7 · C7H4BrFO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 112704-79-7
- Molecular Formula
- C7H4BrFO2
- Molecular Mass
- 219.01 g/mol
Identifiers
CAS Registry Number
112704-79-7
SMILES
O=C(O)c1ccc(Br)cc1F
InChI Key
ZQQSRVPOAHYHEL-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)
Names and Synonyms
- 4-Bromo-2-Fluorobenzoic Acid Synonym
- Benzoic acid, 4-bromo-2-fluoro- Synonym
- 4-Bromo-2-fluorobenzoic acid Synonym
- 2-Fluoro-4-bromobenzoic acid Synonym
- NSC 190364 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.01 g/mol | CAS Common Chemistry |
| 219.009 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ZQQSRVPOAHYHEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204-208 °C (polymorph) @ Solvent: Acetone, Hexane | CAS Common Chemistry |
| Name | 4-Bromo-2-fluorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.2864000000000004 | RDKit |
| 2.2864 | RDKit | |
| Molar Refractivity | 41.0593 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 217.937869688 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 219.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrFO2.
