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Molecule
3-Chloropropionitrile
CAS: 542-76-7 · C3H4ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 542-76-7
- Molecular Formula
- C3H4ClN
- Molecular Mass
- 89.53 g/mol
Identifiers
CAS Registry Number
542-76-7
SMILES
N#CCCCl
InChI Key
GNHMRTZZNHZDDM-UHFFFAOYSA-N
InChI
InChI=1S/C3H4ClN/c4-2-1-3-5/h1-2H2
Names and Synonyms
- 3-Chloropropionitrile Systematic Name
- Propanenitrile, 3-chloro- Synonym
- Propionitrile, 3-chloro- Synonym
- 3-Chloropropanenitrile Synonym
- 3-Chloropropanonitrile Synonym
- β-Chloropropionitrile Synonym
- 3-Chloropropionitrile Synonym
- 1-Chloro-2-cyanoethane Synonym
- 2-Cyanoethyl chloride Synonym
- NSC 2588 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 89.53 g/mol | CAS Common Chemistry |
| 89.525 g/mol | RDKit | |
| 89.522 g/mol | chempirical lib | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1573 g/cm3 @ 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 |
| 1.1389 | RDKit | |
| 1.08 | chempirical lib | |
| Molar Refractivity | 20.949999999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 89.003226808 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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Quick conversion
MW = 89.53 g/mol; density = 1.160 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H4ClN.
