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4-Bromo-2-Fluorobenzonitrile
CAS: 105942-08-3 | C7H3BrFN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105942-08-3
Molecular Formula:
C7H3BrFN
Molecular Mass:
200.01 g/mol
Names and Synonyms:
4-Bromo-2-Fluorobenzonitrile
Benzonitrile, 4-bromo-2-fluoro-
4-Bromo-2-fluorobenzonitrile
2-Fluoro-4-bromobenzonitrile
4-Cyano-3-fluoro-1-bromobenzene
4-Bromo-6-fluorobenzonitrile
4-Bromo-2-fluorobenzenitrile
4-Bromo-2-fluorobenzonitril
Identifiers:
SMILES:
N#Cc1ccc(Br)cc1F
InChI:
InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
Key Properties
Melting Point
71-73 °C @ Solvent: 2,2,4-Trimethylpentane
CAS Common Chemistry
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 | 200.01 g/mol | CAS Common Chemistry |
| 200.00999999999996 g/mol | RDKit | |
| 198.943289416 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(Br)C=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrFN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=HGXWRDPQFZKOLZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71-73 °C @ Solvent: 2,2,4-Trimethylpentane | CAS Common Chemistry |
| Name | 4-Bromo-2-fluorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.45988 | RDKit |
| Molar Refractivity | 38.815000000000005 | RDKit |
