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Dimezone S
CAS: 13047-13-7 | C11H14N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13047-13-7
Molecular Formula:
C11H14N2O2
Molecular Mass:
206.25 g/mol
Names and Synonyms:
Dimezone S
3-Pyrazolidinone, 4-(hydroxymethyl)-4-methyl-1-phenyl-
4-(Hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidinone
1-Phenyl-4-methyl-4-(hydroxymethyl)-3-pyrazolidinone
1-Phenyl-4-(hydroxymethyl)-4-methyl-3-pyrazolidone
4-(Hydroxymethyl)-4-methyl-1-phenyl-3-pyrazolidone
Dimezone S
1-Phenyl-4-methyl-4-(hydroxymethyl)-3-pyrazolidone
Phenidone S
Identifiers:
SMILES:
CC1(CO)CN(c2ccccc2)N=C1O
InChI:
InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15)
Key Properties
Melting Point
121.8-123.3 °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 | 206.25 g/mol | CAS Common Chemistry |
| 206.24500000000003 g/mol | RDKit | |
| 206.105527688 g/mol | RDKit | |
| Canonical SMILES | O=C1NN(C=2C=CC=CC2)CC1(C)CO | CAS Common Chemistry |
| InChI | InChI=1S/C11H14N2O2/c1-11(8-14)7-13(12-10(11)15)9-5-3-2-4-6-9/h2-6,14H,7-8H2,1H3,(H,12,15) | CAS Common Chemistry |
| InChI Key | InChIKey=DSVIHYOAKPVFEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121.8-123.3 °C | CAS Common Chemistry |
| Name | Dimezone S | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.06 Ų | RDKit |
| LogP | 1.3767 | RDKit |
| Molar Refractivity | 59.04460000000003 | RDKit |
