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Molecule
5-Chloropentanenitrile
CAS: 6280-87-1 · C5H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6280-87-1
- Molecular Formula
- C5H8ClN
- Molecular Mass
- 117.58 g/mol
Identifiers
CAS Registry Number
6280-87-1
SMILES
N#CCCCCCl
InChI Key
JSAWFGSXRPCFSW-UHFFFAOYSA-N
InChI
InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
Names and Synonyms
- 5-Chloropentanenitrile Synonym
- Pentanenitrile, 5-chloro- Synonym
- Valeronitrile, 5-chloro- Synonym
- 5-Chloropentanenitrile Synonym
- δ-Chlorovaleronitrile Synonym
- 5-Chlorovaleronitrile Synonym
- 1-Chloro-4-cyanobutane Synonym
- 4-Chloro-1-cyanobutane Synonym
- NSC 6156 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.58 g/mol | CAS Common Chemistry |
| 117.57900000000001 g/mol | RDKit | |
| 117.579 g/mol | RDKit | |
| 117.576 g/mol | chempirical lib | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.061 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCCCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JSAWFGSXRPCFSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloropentanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.91908 | RDKit |
| 1.9191 | RDKit | |
| 1.86 | chempirical lib | |
| Molar Refractivity | 30.18399999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 117.03452693599999 g/mol | RDKit |
| Boiling Point | 101-102 °C @ 16-17 Torr | CAS Common Chemistry |
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 = 117.58 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
