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(S)-(+)-4-Phenyl-2-Oxazolidinone
CAS: 99395-88-7 | C9H9NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
99395-88-7
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
(S)-(+)-4-Phenyl-2-Oxazolidinone
2-Oxazolidinone, 4-phenyl-, (4S)-
2-Oxazolidinone, 4-phenyl-, (S)-
(4S)-4-Phenyl-2-oxazolidinone
(S)-4-Phenyl-2-oxazolidinone
(S)-(+)-4-Phenyl-2-oxazolidinone
(+)-4-Phenyl-2-oxazolidinone
(S)-POZ
(S)-4-Phenyl-1,3-oxazolidin-2-one
(4S)-4-Phenyloxazolidin-2-one
(S)-POZ
(4S)-4-Phenyl-1,3-oxazolidin-2-one
Identifiers:
SMILES:
OC1=N[C@@H](c2ccccc2)CO1
InChI:
InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1
Key Properties
Melting Point
124-126 °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 | 163.18 g/mol | CAS Common Chemistry |
| 163.17599999999996 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(N1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QDMNNMIOWVJVLY-MRVPVSSYSA-N | CAS Common Chemistry |
| Melting Point | 124-126 °C | CAS Common Chemistry |
| Name | (S)-(+)-4-Phenyl-2-oxazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| LogP | 1.6719 | RDKit |
| Molar Refractivity | 45.19880000000003 | RDKit |
