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Molecule
2-(1-Piperidinyl)Benzonitrile
CAS: 72752-52-4 · C12H14N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72752-52-4
- Molecular Formula
- C12H14N2
- Molecular Mass
- 186.26 g/mol
Identifiers
CAS Registry Number
72752-52-4
SMILES
N#Cc1ccccc1N1CCCCC1
InChI Key
MEBVSLLKZSAIGK-UHFFFAOYSA-N
InChI
InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2
Names and Synonyms
- 2-(1-Piperidinyl)Benzonitrile Synonym
- Benzonitrile, 2-(1-piperidinyl)- Synonym
- 2-(1-Piperidinyl)benzonitrile Synonym
- 2-Piperidinobenzonitrile Synonym
- 2-(Piperidin-1-yl)benzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.26 g/mol | CAS Common Chemistry |
| 186.25799999999992 g/mol | RDKit | |
| 186.258 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1N2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H14N2/c13-10-11-6-2-3-7-12(11)14-8-4-1-5-9-14/h2-3,6-7H,1,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MEBVSLLKZSAIGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-39 °C | CAS Common Chemistry |
| Name | 2-(1-Piperidinyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 2.5485800000000003 | RDKit |
| 2.5486 | RDKit | |
| Molar Refractivity | 57.22100000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 186.115698448 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 186.26 g/mol. Edit any field — others recompute live.
