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Molecule
3-Bromo-2,6-Difluorobenzaldehyde
CAS: 398456-82-1 · C7H3BrF2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 398456-82-1
- Molecular Formula
- C7H3BrF2O
- Molecular Mass
- 221.00 g/mol
Identifiers
CAS Registry Number
398456-82-1
SMILES
O=Cc1c(F)ccc(Br)c1F
InChI Key
OXBHKEYDKAWFLS-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-3H
Names and Synonyms
- 3-Bromo-2,6-Difluorobenzaldehyde Synonym
- Benzaldehyde, 3-bromo-2,6-difluoro- Synonym
- 3-Bromo-2,6-difluorobenzaldehyde 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=CC=1C(F)=CC=C(Br)C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=OXBHKEYDKAWFLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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
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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.
