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Molecule
4-Amino-2-Chlorobenzonitrile
CAS: 20925-27-3 · C7H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20925-27-3
- Molecular Formula
- C7H5ClN2
- Molecular Mass
- 152.58 g/mol
Identifiers
CAS Registry Number
20925-27-3
SMILES
N#Cc1ccc(N)cc1Cl
InChI Key
ZFBKYGFPUCUYIF-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2
Names and Synonyms
- 4-Amino-2-Chlorobenzonitrile Synonym
- Benzonitrile, 4-amino-2-chloro- Synonym
- 4-Amino-2-chlorobenzonitrile Synonym
- 3-Chloro-4-cyanoaniline Synonym
- 2-Chloro-4-aminobenzonitrile Synonym
- (3-Chloro-4-cyanophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.584 g/mol | RDKit | |
| 152.581 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC=C(N)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFBKYGFPUCUYIF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118 °C | CAS Common Chemistry |
| Name | 4-Amino-2-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 |
| 1.7939 | RDKit | |
| Molar Refractivity | 40.57940000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2.
