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Molecule
4-Bromo-2,6-Difluorobenzaldehyde
CAS: 537013-51-7 · C7H3BrF2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 537013-51-7
- Molecular Formula
- C7H3BrF2O
- Molecular Mass
- 221.00 g/mol
Identifiers
CAS Registry Number
537013-51-7
SMILES
O=Cc1c(F)cc(Br)cc1F
InChI Key
CZGVAISJIQNQEJ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H
Names and Synonyms
- 4-Bromo-2,6-Difluorobenzaldehyde Synonym
- Benzaldehyde, 4-bromo-2,6-difluoro- Synonym
- 4-Bromo-2,6-difluorobenzaldehyde Synonym
- 2,6-Difluoro-4-bromobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.00 g/mol | CAS Common Chemistry |
| 220.99999999999997 g/mol | RDKit | |
| 221.0 g/mol | RDKit | |
| Canonical SMILES | O=CC1=C(F)C=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF2O/c8-4-1-6(9)5(3-11)7(10)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CZGVAISJIQNQEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,6-difluorobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.5398000000000005 | RDKit |
| 2.5398 | RDKit | |
| 2.4 | chempirical lib | |
| Molar Refractivity | 39.4455 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 219.933533256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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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 = 221.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrF2O.
