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1-Piperidineacetonitrile
CAS: 3010-03-5 | C7H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3010-03-5
Molecular Formula:
C7H12N2
Molecular Mass:
124.19 g/mol
Names and Synonyms:
1-Piperidineacetonitrile
1-Piperidineacetonitrile
Piperidinoacetonitrile
N-(Cyanomethyl)piperidine
NSC 26716
NSC 47261
NSC 62871
2-(Piperidin-1-yl)acetonitrile
2-Piperidinoacetonitrile
Identifiers:
SMILES:
N#CCN1CCCCC1
InChI:
InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2
Key Properties
Boiling Point
83 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
19 °C
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 | 124.19 g/mol | CAS Common Chemistry |
| 124.187 g/mol | RDKit | |
| 124.10004838399999 g/mol | RDKit | |
| Boiling Point | 83 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCN1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H12N2/c8-4-7-9-5-2-1-3-6-9/h1-3,5-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CLVBVRODHJFTGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 19 °C | CAS Common Chemistry |
| Name | 1-Piperidineacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.99588 | RDKit |
| Molar Refractivity | 35.903999999999996 | RDKit |
