Back to Search
Molecule
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
Identifiers
CAS Registry Number
90717-16-1
SMILES
CN=C(c1ccccc1Cl)C1(O)CCCC1.Cl
InChI Key
CKDXSVLVPYBGPG-UHFFFAOYSA-N
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
Names and Synonyms
- Cyclopentanol, 1-[(2-Chlorophenyl)(Methylimino)Methyl]-, Hydrochloride (1:1) Synonym
- Cyclopentanol, 1-[(2-chlorophenyl)(methylimino)methyl]-, hydrochloride (1:1) Synonym
- Cyclopentanol, 1-[(2-chlorophenyl)(methylimino)methyl]-, hydrochloride Synonym
- 2-Chlorophenyl-1-hydroxy-1-cyclopentyl N-methyl ketimine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.19 g/mol | CAS Common Chemistry |
| 274.19099999999986 g/mol | RDKit | |
| 274.191 g/mol | RDKit | |
| 274.185 g/mol | chempirical lib | |
| 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 |
| 3.4858 | RDKit | |
| Molar Refractivity | 74.57880000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 273.068719524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 274.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17Cl2NO.
