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5-Bromo-2-Chlorobenzonitrile
CAS: 57381-44-9 | C7H3BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
57381-44-9
Molecular Formula:
C7H3BrClN
Molecular Mass:
216.47 g/mol
Names and Synonyms:
5-Bromo-2-Chlorobenzonitrile
Benzonitrile, 5-bromo-2-chloro-
5-Bromo-2-chlorobenzonitrile
2-Chloro-5-bromobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(Br)ccc1Cl
InChI:
InChI=1S/C7H3BrClN/c8-6-1-2-7(9)5(3-6)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 |
| 216.465 g/mol | RDKit | |
| 214.913738876 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=NKDMQBUJOXQVEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-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 |
