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5-(Chloromethyl)-2-Oxazolidinone
CAS: 22625-57-6 | C4H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22625-57-6
Molecular Formula:
C4H6ClNO2
Molecular Weight:
135.55 g/mol
Names and Synonyms:
5-(Chloromethyl)-2-Oxazolidinone
2-Oxazolidinone, 5-(chloromethyl)-
5-(Chloromethyl)-2-oxazolidinone
NSC 111158
5-(Chloromethyl)-1,3-oxazolidin-2-one
5-Chloromethyl-2-oxooxazolidine
Identifiers:
SMILES:
OC1=NCC(CCl)O1
InChI:
InChI=1S/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)
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
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Donors | 1 count | RDKit |
| Hydrogen Bond Acceptors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.538 | RDKit |
| molecular_mass | 135.55 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OC(CCl)CN1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7) None | Legacy Database |
| cas-inchi-key | InChIKey=FNOZCEQRXKPZEZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 105-106 °C None | Legacy Database |
| cas-name | 5-(Chloromethyl)-2-oxazolidinone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.523799999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.55 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.008706112 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
