Back to Search
Molecule
1-Phenylcyclopentanecarbonitrile
CAS: 77-57-6 · C12H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 77-57-6
- Molecular Formula
- C12H13N
- Molecular Mass
- 171.24 g/mol
Identifiers
CAS Registry Number
77-57-6
SMILES
N#CC1(c2ccccc2)CCCC1
InChI Key
GDXMFFGTPGAGGX-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2
Names and Synonyms
- 1-Phenylcyclopentanecarbonitrile Synonym
- Cyclopentanecarbonitrile, 1-phenyl- Synonym
- 1-Phenylcyclopentanecarbonitrile Synonym
- 1-Phenylcyclopentanenitrile Synonym
- 1-Cyano-1-phenylcyclopentane Synonym
- NSC 18928 Synonym
- 1-Phenylcyclopentane-1-carbonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.24 g/mol | CAS Common Chemistry |
| 171.2429999999999 g/mol | RDKit | |
| 171.243 g/mol | RDKit | |
| Canonical SMILES | N#CC1(C=2C=CC=CC2)CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N/c13-10-12(8-4-5-9-12)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GDXMFFGTPGAGGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenylcyclopentanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.021980000000002 | RDKit |
| 3.022 | RDKit | |
| Molar Refractivity | 52.201000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4167 | RDKit |
| 0.42 | chempirical lib | |
| Exact Mass | 171.104799416 g/mol | RDKit |
| Boiling Point | 145-160 °C @ 25-30 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
Convert
Quick conversion
MW = 171.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N.
