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Cyclopentanol, 1-[(2-Chlorophenyl)(Methylimino)Methyl]-, Hydrochloride (1:1)
CAS: 90717-16-1 | C13H17Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90717-16-1
Molecular Formula:
C13H17Cl2NO
Molecular Mass:
274.19 g/mol
Names and Synonyms:
Cyclopentanol, 1-[(2-Chlorophenyl)(Methylimino)Methyl]-, Hydrochloride (1:1)
Cyclopentanol, 1-[(2-chlorophenyl)(methylimino)methyl]-, hydrochloride (1:1)
Cyclopentanol, 1-[(2-chlorophenyl)(methylimino)methyl]-, hydrochloride
2-Chlorophenyl-1-hydroxy-1-cyclopentyl N-methyl ketimine hydrochloride
Identifiers:
SMILES:
CN=C(c1ccccc1Cl)C1(O)CCCC1.Cl
InChI:
InChI=1S/C13H16ClNO.ClH/c1-15-12(13(16)8-4-5-9-13)10-6-2-3-7-11(10)14;/h2-3,6-7,16H,4-5,8-9H2,1H3;1H
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 | 274.19 g/mol | CAS Common Chemistry |
| 274.19099999999986 g/mol | RDKit | |
| 273.068719524 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC=1C=CC=CC1C(=NC)C2(O)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C13H16ClNO.ClH/c1-15-12(13(16)8-4-5-9-13)10-6-2-3-7-11(10)14;/h2-3,6-7,16H,4-5,8-9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=CKDXSVLVPYBGPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Cyclopentanol, 1-[(2-chlorophenyl)(methylimino)methyl]-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.4858000000000025 | RDKit |
| Molar Refractivity | 74.57880000000003 | RDKit |
