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4-Amino-3,5-Dichlorobenzonitrile
CAS: 78473-00-4 | C7H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78473-00-4
Molecular Formula:
C7H4Cl2N2
Molecular Mass:
187.03 g/mol
Names and Synonyms:
4-Amino-3,5-Dichlorobenzonitrile
Benzonitrile, 4-amino-3,5-dichloro-
4-Amino-3,5-dichlorobenzonitrile
4-Cyano-2,6-dichlorobenzenamine
4-Cyano-2,6-dichloroaniline
3,5-Dichloro-4-aminobenzonitrile
2,6-Dichloro-4-cyanoaniline
Identifiers:
SMILES:
N#Cc1cc(Cl)c(N)c(Cl)c1
InChI:
InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2
Key Properties
Melting Point
117-118 °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 | 187.03 g/mol | CAS Common Chemistry |
| 187.02900000000002 g/mol | RDKit | |
| 185.975153488 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Cl)=C(N)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2N2/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=COFNCCWGWXFACE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 4-Amino-3,5-dichlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.44728 | RDKit |
| Molar Refractivity | 45.589400000000005 | RDKit |
