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2,3-Dichloropropanenitrile
CAS: 2601-89-0 | C3H3Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2601-89-0
Molecular Formula:
C3H3Cl2N
Molecular Weight:
123.97000000000001 g/mol
Names and Synonyms:
2,3-Dichloropropanenitrile
Propanenitrile, 2,3-dichloro-
Propionitrile, 2,3-dichloro-
2,3-Dichloropropanenitrile
2,3-Dichloropropionitrile
α,β-Dichloropropionitrile
NSC 38447
Identifiers:
SMILES:
N#CC(Cl)CCl
InChI:
InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.97000000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 122.96425445599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.35618 | RDKit |
| molecular_mass | 123.97 g/mol | Legacy Database |
| density | 1.34 g/cm³ | Legacy Database |
| cas-boiling-point | 86-87 °C @ Press: 36 Torr None | Legacy Database |
| cas-canonical-smile | N#CC(Cl)CCl None | Legacy Database |
| cas-density | 1.338 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H3Cl2N/c4-1-3(5)2-6/h3H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RJJDLPQZNANQDQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 243 °C (decomp) None | Legacy Database |
| cas-name | 2,3-Dichloropropanenitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.973999999999993 | RDKit |
