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Chloroacetonitrile
CAS: 107-14-2 | C2H2ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-14-2
Molecular Formula:
C2H2ClN
Molecular Mass:
75.50 g/mol
Names and Synonyms:
Chloroacetonitrile
Acetonitrile, 2-chloro-
Acetonitrile, chloro-
2-Chloroacetonitrile
Chloroacetonitrile
Chloromethyl cyanide
α-Chloroacetonitrile
Monochloroacetonitrile
Chloracetonitrile
NSC 6180
Cyanomethyl chloride
Identifiers:
SMILES:
N#CCCl
InChI:
InChI=1S/C2H2ClN/c3-1-2-4/h1H2
Key Properties
Boiling Point
126.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.19 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 | 75.50 g/mol | CAS Common Chemistry |
| 75.49799999999999 g/mol | RDKit | |
| 74.987576744 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1930 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Chloroacetonitrile | CAS Common Chemistry |
| Boiling Point | 126.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C2H2ClN/c3-1-2-4/h1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RENMDAKOXSCIGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Chloroacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 0.74878 | RDKit |
| Molar Refractivity | 16.333 | RDKit |
