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Molecule
Cyclohexanone, 2-(2-Chlorophenyl)-2-(Methylamino)-, Hydrochloride (1:1), (2R)-
CAS: 33795-24-3 · C13H17Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33795-24-3
- Molecular Formula
- C13H17Cl2NO
- Molecular Mass
- 274.19 g/mol
Identifiers
CAS Registry Number
33795-24-3
SMILES
CN[C@@]1(c2ccccc2Cl)CCCCC1=O.Cl
InChI Key
VCMGMSHEPQENPE-BTQNPOSSSA-N
InChI
InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m1./s1
Names and Synonyms
- Cyclohexanone, 2-(2-Chlorophenyl)-2-(Methylamino)-, Hydrochloride (1:1), (2R)- Synonym
- Cyclohexanone, 2-(o-chlorophenyl)-2-(methylamino)-, hydrochloride, (+)- Synonym
- Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride (1:1), (2R)- Synonym
- Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride, (R)- Synonym
- Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride, (2R)- Synonym
- (R)-(+)-Ketamine hydrochloride Synonym
- (-)-(R)-Ketamine hydrochloride Synonym
- [(R)-(+)-Ketamine] hydrochloride Synonym
- (-)-[(R)-Ketamine 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.O=C1CCCCC1(NC)C=2C=CC=CC2Cl | CAS Common Chemistry |
| InChI | InChI=1S/C13H16ClNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/t13-;/m1./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=VCMGMSHEPQENPE-BTQNPOSSSA-N | CAS Common Chemistry |
| Name | Cyclohexanone, 2-(2-chlorophenyl)-2-(methylamino)-, hydrochloride (1:1), (2R)- | 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 | 29.1 Ų | RDKit |
| LogP | 3.3196000000000025 | RDKit |
| 3.3196 | RDKit | |
| Molar Refractivity | 72.91270000000003 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
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 274.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H17Cl2NO.
