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Cyclohexanone, 2-(Methylamino)-2-Phenyl-, Hydrochloride (1:1)
CAS: 4631-27-0 | C13H18ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4631-27-0
Molecular Formula:
C13H18ClNO
Molecular Mass:
239.75 g/mol
Names and Synonyms:
Cyclohexanone, 2-(Methylamino)-2-Phenyl-, Hydrochloride (1:1)
Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride (1:1)
Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride
Identifiers:
SMILES:
CNC1(c2ccccc2)CCCCC1=O.Cl
InChI:
InChI=1S/C13H17NO.ClH/c1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;/h2-4,7-8,14H,5-6,9-10H2,1H3;1H
Key Properties
Melting Point
255-257 °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 | 239.75 g/mol | CAS Common Chemistry |
| 239.74599999999992 g/mol | RDKit | |
| 239.107691876 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CCCCC1(NC)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17NO.ClH/c1-14-13(10-6-5-9-12(13)15)11-7-3-2-4-8-11;/h2-4,7-8,14H,5-6,9-10H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KJMDOBYGKOIRQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 255-257 °C | CAS Common Chemistry |
| Name | Cyclohexanone, 2-(methylamino)-2-phenyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 2.6662000000000012 | RDKit |
| Molar Refractivity | 67.90270000000004 | RDKit |
