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Molecule
Chlorzoxazone
CAS: 95-25-0 · C7H4ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-25-0
- Molecular Formula
- C7H4ClNO2
- Molecular Mass
- 169.57 g/mol
Identifiers
CAS Registry Number
95-25-0
SMILES
Oc1nc2cc(Cl)ccc2o1
InChI Key
TZFWDZFKRBELIQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Names and Synonyms
- Chlorzoxazone Common Name
- 2(3H)-Benzoxazolone, 5-chloro- Synonym
- 2-Benzoxazolinone, 5-chloro- Synonym
- 5-Chloro-2(3H)-benzoxazolone Synonym
- 5-Chlorobenzoxazolidone Synonym
- 5-Chloro-2-benzoxazolinone Synonym
- Chloroxazone Synonym
- Chlorzoxazone Synonym
- Paraflex Synonym
- Solaxin Synonym
- Myoflexine Synonym
- 5-Chlorobenzoxazolone Synonym
- 5-Chloro-2-benzoxazolone Synonym
- 5-Chloro-2-benzoxazolol Synonym
- 5-Chloro-2-hydroxybenzoxazole Synonym
- 2-Hydroxy-5-chlorobenzoxazole Synonym
- Biomioran Synonym
- Mioran Synonym
- Miotran Synonym
- Myoflexin Synonym
- Neoflex Synonym
- Escoflex Synonym
- Pathorysin Synonym
- Parafon Forte DSC Synonym
- NSC 26189 Synonym
- 5-Chloro-2-oxo-3H-benzoxazole Synonym
- 5-Chloro-3H-benzoxazol-2-one Synonym
- 5-Chloro-1,3-benzoxazol-2(3H)-one Synonym
- Parfon-forte Synonym
- Cipzox Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.57 g/mol | CAS Common Chemistry |
| 169.56699999999998 g/mol | RDKit | |
| 169.567 g/mol | RDKit | |
| 169.564 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2=CC=C(Cl)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=TZFWDZFKRBELIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191.5 °C | CAS Common Chemistry |
| Name | Chlorzoxazone | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.260000000000005 Ų | RDKit |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 2.1868 | RDKit |
| Molar Refractivity | 40.68380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.993056048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 169.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4ClNO2.
