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Molecule
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
Identifiers
CAS Registry Number
93413-76-4
SMILES
COc1ccc(C(C#N)C2(O)CCCCC2)cc1
InChI Key
ASYJSBPNAIDUHX-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[Cyano(4-Methoxyphenyl)Methyl]Cyclohexanol Synonym
- Benzeneacetonitrile, α-(1-hydroxycyclohexyl)-4-methoxy- Synonym
- Benzeneacetonitrile, α-(1-hydroxycyclohexyl)-4-methoxy-, (±)- Synonym
- α-(1-Hydroxycyclohexyl)-4-methoxybenzeneacetonitrile Synonym
- 1-[Cyano(4-methoxyphenyl)methyl]cyclohexanol Synonym
- α-(p-Methoxyphenyl)-α-(1-hydroxycyclohexyl)acetonitrile Synonym
- 1-[Cyano(p-methoxyphenyl)methyl]cyclohexanol Synonym
- (4-Methoxyphenyl)-(1-hydroxycyclohex-1-yl)acetonitrile Synonym
- 2-(1-Hydroxycyclohexyl)-2-(4-methoxyphenyl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.32 g/mol | CAS Common Chemistry |
| 245.32199999999995 g/mol | RDKit | |
| 245.322 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 |
| 2.9976 | RDKit | |
| 3.05 | chempirical lib | |
| Molar Refractivity | 69.38280000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5333 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 245.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 245.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H19NO2.
