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3-Amino-4-Chlorobenzonitrile
CAS: 53312-79-1 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53312-79-1
Molecular Formula:
C7H5ClN2
Molecular Weight:
152.58399999999997 g/mol
Names and Synonyms:
3-Amino-4-Chlorobenzonitrile
Benzonitrile, 3-amino-4-chloro-
3-Amino-4-chlorobenzonitrile
2-Chloro-5-cyanoaniline
Identifiers:
SMILES:
N#Cc1ccc(Cl)c(N)c1
InChI:
InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.58399999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.01412584 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 49.81 Ų | RDKit |
| Physical Properties | LogP | 1.7938800000000001 | RDKit |
| molecular_mass | 152.58 g/mol | Legacy Database | |
| cas-canonical-smile | N#CC1=CC=C(Cl)C(N)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H5ClN2/c8-6-2-1-5(4-9)3-7(6)10/h1-3H,10H2 | Legacy Database | |
| cas-inchi-key | InChIKey=KRBRYJLBILJHAS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 92 °C | Legacy Database | |
| cas-name | 3-Amino-4-chlorobenzonitrile | Legacy Database | |
| Molar | Molar Refractivity | 40.5794 | RDKit |
