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Molecule
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
Identifiers
CAS Registry Number
123843-67-4
SMILES
N#Cc1c(F)cc(Br)cc1F
InChI Key
TZHQWUAOIWRFSW-UHFFFAOYSA-N
InChI
InChI=1S/C7H2BrF2N/c8-4-1-6(9)5(3-11)7(10)2-4/h1-2H
Names and Synonyms
- 4-Bromo-2,6-Difluorobenzonitrile Systematic Name
- Benzonitrile, 4-bromo-2,6-difluoro- Synonym
- 4-Bromo-2,6-difluorobenzonitrile Synonym
- 2,6-Difluoro-4-bromobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.00 g/mol | CAS Common Chemistry |
| 217.99999999999997 g/mol | RDKit | |
| 218.0 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 |
| 2.599 | RDKit | |
| Molar Refractivity | 38.772999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 216.933867604 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 218.00 g/mol. Edit any field — others recompute live.
