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2-Bromo-4-Chlorobenzonitrile
CAS: 57381-49-4 | C7H3BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57381-49-4
Molecular Formula:
C7H3BrClN
Molecular Mass:
216.47 g/mol
Names and Synonyms:
2-Bromo-4-Chlorobenzonitrile
Benzonitrile, 2-bromo-4-chloro-
2-Bromo-4-chlorobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(Cl)cc1Br
InChI:
InChI=1S/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/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 | 216.47 g/mol | CAS Common Chemistry |
| 216.46499999999997 g/mol | RDKit | |
| 214.913738876 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(Cl)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PEAQTMSQUXACRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-chlorobenzonitrile | 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 | 2.9741800000000005 | RDKit |
| Molar Refractivity | 43.867000000000004 | RDKit |
