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2-Amino-6-Chlorobenzonitrile
CAS: 6575-11-7 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6575-11-7
Molecular Formula:
C7H5ClN2
Molecular Mass:
152.58 g/mol
Names and Synonyms:
2-Amino-6-Chlorobenzonitrile
6-Amino-2-chlorobenzonitrile
6-Chloroanthranilonitrile
NSC 129936
3-Chloro-2-cyanoaniline
Benzonitrile, 2-amino-6-chloro-
Anthranilonitrile, 6-chloro-
2-Amino-6-chlorobenzonitrile
Identifiers:
SMILES:
N#Cc1c(N)cccc1Cl
InChI:
InChI=1S/C7H5ClN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
Key Properties
Melting Point
136-137 °C @ Solvent: Benzene
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 | 152.58 g/mol | CAS Common Chemistry |
| 152.58399999999997 g/mol | RDKit | |
| 152.01412584 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(Cl)=CC=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEJVTQKBWPYBFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | 2-Amino-6-chlorobenzonitrile | 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 | 1.79388 | RDKit |
| Molar Refractivity | 40.57940000000001 | RDKit |
