Back to Search
4-Bromo-2-Chlorobenzonitrile
CAS: 154607-01-9 | C7H3BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
154607-01-9
Molecular Formula:
C7H3BrClN
Molecular Mass:
216.47 g/mol
Names and Synonyms:
4-Bromo-2-Chlorobenzonitrile
Benzonitrile, 4-bromo-2-chloro-
4-Bromo-2-chlorobenzonitrile
2-Chloro-4-bromobenzonitrile
Identifiers:
SMILES:
N#Cc1ccc(Br)cc1Cl
InChI:
InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)7(9)3-6/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(Br)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClN/c8-6-2-1-5(4-10)7(9)3-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AYQBMZNSJPVADT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-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 | 43.86700000000001 | RDKit |
