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5-Bromo-2-Iodobenzonitrile
CAS: 121554-10-7 | C7H3BrIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
121554-10-7
Molecular Formula:
C7H3BrIN
Molecular Mass:
307.92 g/mol
Names and Synonyms:
5-Bromo-2-Iodobenzonitrile
Benzonitrile, 5-bromo-2-iodo-
5-Bromo-2-iodobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(Br)ccc1I
InChI:
InChI=1S/C7H3BrIN/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 | 307.92 g/mol | CAS Common Chemistry |
| 307.916 g/mol | RDKit | |
| 306.849359196 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=CC=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrIN/c8-6-1-2-7(9)5(3-6)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JIGKPMMZNMQXDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-iodobenzonitrile | 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 | 2.9253800000000005 | RDKit |
| Molar Refractivity | 51.57400000000001 | RDKit |
