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Molecule
PCH 2
CAS: 72928-54-2 · C15H19N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 72928-54-2
- Molecular Formula
- C15H19N
- Molecular Mass
- 213.32 g/mol
Identifiers
CAS Registry Number
72928-54-2
SMILES
CC[C@H]1CC[C@H](c2ccc(C#N)cc2)CC1
InChI Key
BBHJTCADCKZYSO-MQMHXKEQNA-N
InChI
InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14-
Names and Synonyms
- PCH 2 Synonym
- 4-(Trans-4-Ethylcyclohexyl)Benzonitrile Synonym
- Benzonitrile, 4-(trans-4-ethylcyclohexyl)- Synonym
- Benzonitrile, 4-(4-ethylcyclohexyl)-, trans- Synonym
- 4-(trans-4-Ethylcyclohexyl)benzonitrile Synonym
- S 1236 Synonym
- trans-4-Ethyl(4-cyanophenyl)cyclohexane Synonym
- trans-4-Ethyl(4′-cyanophenyl)cyclohexane Synonym
- 1-Cyano-4-(trans-4-ethylcyclohexyl)benzene Synonym
- 2-HB-C Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.32 g/mol | CAS Common Chemistry |
| 213.32399999999996 g/mol | RDKit | |
| 213.324 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C2CCC(CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3/t12-,14- | CAS Common Chemistry |
| InChI Key | InChIKey=BBHJTCADCKZYSO-MQMHXKEQNA-N | CAS Common Chemistry |
| Name | 4-(trans-4-Ethylcyclohexyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 4.242080000000004 | RDKit |
| 4.2421 | RDKit | |
| Molar Refractivity | 66.14700000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 213.151749608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| 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.
External Resources
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MW = 213.32 g/mol. Edit any field — others recompute live.
