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Molecule
4-Chlorobutyronitrile
CAS: 628-20-6 · C4H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 628-20-6
- Molecular Formula
- C4H6ClN
- Molecular Mass
- 103.55 g/mol
Identifiers
CAS Registry Number
628-20-6
SMILES
N#CCCCCl
InChI Key
ZFCFBWSVQWGOJJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2
Names and Synonyms
- 4-Chlorobutyronitrile Synonym
- Butanenitrile, 4-chloro- Synonym
- Butyronitrile, 4-chloro- Synonym
- 4-Chlorobutanenitrile Synonym
- 4-Chlorobutyronitrile Synonym
- γ-Chlorobutyronitrile Synonym
- NSC 8410 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.55 g/mol | CAS Common Chemistry |
| 103.552 g/mol | RDKit | |
| 103.549 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Chlorobutyronitrile | CAS Common Chemistry |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H6ClN/c5-3-1-2-4-6/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFCFBWSVQWGOJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Chlorobutyronitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.52898 | RDKit |
| 1.529 | RDKit | |
| 1.47 | chempirical lib | |
| Molar Refractivity | 25.566999999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 103.01887687199999 g/mol | RDKit |
| Density | 1.07910-1.07917 g/cm3 @ 30 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 103.55 g/mol. Edit any field — others recompute live.
