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Molecule
5-(Chloromethyl)-2-Oxazolidinone
CAS: 22625-57-6 · C4H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22625-57-6
- Molecular Formula
- C4H6ClNO2
- Molecular Mass
- 135.55 g/mol
Identifiers
CAS Registry Number
22625-57-6
SMILES
OC1=NCC(CCl)O1
InChI Key
FNOZCEQRXKPZEZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7)
Names and Synonyms
- 5-(Chloromethyl)-2-Oxazolidinone Synonym
- 2-Oxazolidinone, 5-(chloromethyl)- Synonym
- 5-(Chloromethyl)-2-oxazolidinone Synonym
- NSC 111158 Synonym
- 5-(Chloromethyl)-1,3-oxazolidin-2-one Synonym
- 5-Chloromethyl-2-oxooxazolidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.55 g/mol | CAS Common Chemistry |
| 135.547 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(CCl)CN1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6ClNO2/c5-1-3-2-6-4(7)8-3/h3H,1-2H2,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=FNOZCEQRXKPZEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Name | 5-(Chloromethyl)-2-oxazolidinone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.82000000000001 Ų | RDKit |
| 41.82 Ų | RDKit | |
| LogP | 0.538 | RDKit |
| Molar Refractivity | 30.523799999999998 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 135.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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
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MW = 135.55 g/mol. Edit any field — others recompute live.
