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3-Chloropropionitrile
CAS: 542-76-7 | C3H4ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
542-76-7
Molecular Formula:
C3H4ClN
Molecular Mass:
89.53 g/mol
Names and Synonyms:
3-Chloropropionitrile
Propanenitrile, 3-chloro-
Propionitrile, 3-chloro-
3-Chloropropanenitrile
3-Chloropropanonitrile
β-Chloropropionitrile
3-Chloropropionitrile
1-Chloro-2-cyanoethane
2-Cyanoethyl chloride
NSC 2588
Identifiers:
SMILES:
N#CCCCl
InChI:
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
Key Properties
Boiling Point
175-176 °C
CAS Common Chemistry
Melting Point
-51 °C
CAS Common Chemistry
Density
1.16 g/cm³
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 | 89.53 g/mol | CAS Common Chemistry |
| 89.525 g/mol | RDKit | |
| 89.003226808 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1573 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Chloropropionitrile | CAS Common Chemistry |
| Boiling Point | 175-176 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GNHMRTZZNHZDDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -51 °C | CAS Common Chemistry |
| Name | 3-Chloropropanenitrile | CAS Common Chemistry |
| 3-Chloropropionitrile | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.1388800000000001 | RDKit |
| Molar Refractivity | 20.949999999999996 | RDKit |
