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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 Mass:
139.55 g/mol
Names and Synonyms:
3-Chloropyridazine-4-Carbonitrile
4-Pyridazinecarbonitrile, 3-chloro-
3-Chloro-4-pyridazinecarbonitrile
4-Cyano-3-chloropyridazine
3-Chloropyridazine-4-carbonitrile
Identifiers:
SMILES:
N#Cc1ccnnc1Cl
InChI:
InChI=1S/C5H2ClN3/c6-5-4(3-7)1-2-8-9-5/h1-2H
Key Properties
Boiling Point
90 °C @ Press: 0.15 Torr
CAS Common Chemistry
Melting Point
41-42 °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 | 139.55 g/mol | CAS Common Chemistry |
| 139.54500000000002 g/mol | RDKit | |
| 138.993724744 g/mol | RDKit | |
| Boiling Point | 90 °C @ Press: 0.15 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=NN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H2ClN3/c6-5-4(3-7)1-2-8-9-5/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=GAQMHKPMJLFJPC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41-42 °C | CAS Common Chemistry |
| Name | 3-Chloropyridazine-4-carbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.57 Ų | RDKit |
| LogP | 1.00168 | RDKit |
| Molar Refractivity | 31.756999999999998 | RDKit |
