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4-Bromo-2,6-Difluorobenzonitrile
CAS: 123843-67-4 | C7H2BrF2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
123843-67-4
Molecular Formula:
C7H2BrF2N
Molecular Mass:
218.00 g/mol
Names and Synonyms:
4-Bromo-2,6-Difluorobenzonitrile
Benzonitrile, 4-bromo-2,6-difluoro-
4-Bromo-2,6-difluorobenzonitrile
2,6-Difluoro-4-bromobenzonitrile
Identifiers:
SMILES:
N#Cc1c(F)cc(Br)cc1F
InChI:
InChI=1S/C7H2BrF2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
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 | 218.00 g/mol | CAS Common Chemistry |
| 217.99999999999997 g/mol | RDKit | |
| 216.933867604 g/mol | RDKit | |
| Canonical SMILES | N#CC1=C(F)C=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2BrF2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=TZHQWUAOIWRFSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2,6-difluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.59898 | RDKit |
| Molar Refractivity | 38.772999999999996 | RDKit |
