Back to Search
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
Names and Synonyms:
3-Bromo-2,6-Difluorobenzaldehyde
Benzaldehyde, 3-bromo-2,6-difluoro-
3-Bromo-2,6-difluorobenzaldehyde
Identifiers:
SMILES:
O=Cc1c(F)ccc(Br)c1F
InChI:
InChI=1S/C7H3BrF2O/c8-5-1-2-6(9)4(3-11)7(5)10/h1-3H
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 | 221.00 g/mol | CAS Common Chemistry |
| 220.99999999999997 g/mol | RDKit | |
| 219.933533256 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 |
| Molar Refractivity | 39.4455 | RDKit |
