Back to Search
1-[Cyano(4-Methoxyphenyl)Methyl]Cyclohexanol
CAS: 93413-76-4 | C15H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
93413-76-4
Molecular Formula:
C15H19NO2
Molecular Mass:
245.32 g/mol
Names and Synonyms:
1-[Cyano(4-Methoxyphenyl)Methyl]Cyclohexanol
Benzeneacetonitrile, α-(1-hydroxycyclohexyl)-4-methoxy-
Benzeneacetonitrile, α-(1-hydroxycyclohexyl)-4-methoxy-, (±)-
α-(1-Hydroxycyclohexyl)-4-methoxybenzeneacetonitrile
1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol
α-(p-Methoxyphenyl)-α-(1-hydroxycyclohexyl)acetonitrile
1-[Cyano(p-methoxyphenyl)methyl]cyclohexanol
(4-Methoxyphenyl)-(1-hydroxycyclohex-1-yl)acetonitrile
2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile
Identifiers:
SMILES:
COc1ccc(C(C#N)C2(O)CCCCC2)cc1
InChI:
InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3
Key Properties
Melting Point
122-124 °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 | 245.32 g/mol | CAS Common Chemistry |
| 245.32199999999995 g/mol | RDKit | |
| 245.141578848 g/mol | RDKit | |
| Canonical SMILES | N#CC(C1=CC=C(OC)C=C1)C2(O)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H19NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASYJSBPNAIDUHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122-124 °C | CAS Common Chemistry |
| Name | 1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.25 Ų | RDKit |
| LogP | 2.997580000000002 | RDKit |
| Molar Refractivity | 69.38280000000005 | RDKit |
