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3-Chloropyridazine-4-Carbonitrile
CAS: 1445-56-3 | C5H2ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1445-56-3
Molecular Formula:
C5H2ClN3
Molecular Weight:
139.54500000000002 g/mol
Names and Synonyms:
3-Chloropyridazine-4-Carbonitrile
3-Chloropyridazine-4-carbonitrile
4-Cyano-3-chloropyridazine
3-Chloro-4-pyridazinecarbonitrile
4-Pyridazinecarbonitrile, 3-chloro-
Identifiers:
SMILES:
N#Cc1ccnnc1Cl
InChI:
InChI=1S/C5H2ClN3/c6-5-4(3-7)1-2-8-9-5/h1-2H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 139.55 g/mol | Legacy Database |
| cas-boiling-point | 90 °C @ Press: 0.15 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=NN=C1Cl None | Legacy Database |
| cas-inchi | InChI=1S/C5H2ClN3/c6-5-4(3-7)1-2-8-9-5/h1-2H None | Legacy Database |
| cas-inchi-key | InChIKey=GAQMHKPMJLFJPC-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 41-42 °C None | Legacy Database |
| cas-name | 3-Chloropyridazine-4-carbonitrile None | Legacy Database |
| LogP | 1.00168 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.54500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.993724744 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 49.57 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.756999999999998 | RDKit |
