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2-Amino-5-Bromobenzonitrile
CAS: 39263-32-6 | C7H5BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39263-32-6
Molecular Formula:
C7H5BrN2
Molecular Mass:
197.04 g/mol
Names and Synonyms:
2-Amino-5-Bromobenzonitrile
Benzonitrile, 2-amino-5-bromo-
Anthranilonitrile, 5-bromo-
2-Amino-5-bromobenzonitrile
5-Bromoanthranilonitrile
2-Cyano-4-bromoaniline
4-Bromo-2-cyanoaniline
NSC 263786
5-Bromo-2-aminobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(Br)ccc1N
InChI:
InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2
Key Properties
Melting Point
96-97 °C
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 | 197.04 g/mol | CAS Common Chemistry |
| 197.035 g/mol | RDKit | |
| 195.96361026 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2/c8-6-1-2-7(10)5(3-6)4-9/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OATYCBHROMXWJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 2-Amino-5-bromobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.81 Ų | RDKit |
| LogP | 1.90298 | RDKit |
| Molar Refractivity | 43.269400000000005 | RDKit |
