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Molecule
Chloroacetonitrile
CAS: 107-14-2 · C2H2ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-14-2
- Molecular Formula
- C2H2ClN
- Molecular Mass
- 75.50 g/mol
Identifiers
CAS Registry Number
107-14-2
SMILES
N#CCCl
InChI Key
RENMDAKOXSCIGH-UHFFFAOYSA-N
InChI
InChI=1S/C2H2ClN/c3-1-2-4/h1H2
Names and Synonyms
- Chloroacetonitrile Common Name
- Acetonitrile, 2-chloro- Synonym
- Acetonitrile, chloro- Synonym
- 2-Chloroacetonitrile Synonym
- Chloroacetonitrile Synonym
- Chloromethyl cyanide Synonym
- α-Chloroacetonitrile Synonym
- Monochloroacetonitrile Synonym
- Chloracetonitrile Synonym
- NSC 6180 Synonym
- Cyanomethyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 75.50 g/mol | CAS Common Chemistry |
| 75.49799999999999 g/mol | RDKit | |
| 75.498 g/mol | RDKit | |
| 75.495 g/mol | chempirical lib | |
| 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 |
| 0.7488 | RDKit | |
| 0.69 | chempirical lib | |
| Molar Refractivity | 16.333 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 74.987576744 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 75.50 g/mol; density = 1.190 g/mL. Edit any field — others recompute live.
