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6-Chloro-2,3-Dihydrobenzoxazol-2-One
CAS: 19932-84-4 | C7H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19932-84-4
Molecular Formula:
C7H4ClNO2
Molecular Mass:
169.57 g/mol
Names and Synonyms:
6-Chloro-2,3-Dihydrobenzoxazol-2-One
2(3H)-Benzoxazolone, 6-chloro-
2-Benzoxazolinone, 6-chloro-
6-Chloro-2(3H)-benzoxazolone
6-Chlorobenzoxazolone
6-Chloro-2-benzoxazolinone
6-Chloro-2-benzoxazolone
6-Chlorobenzoxazolinone
HOE 54014
6-Chloro-2,3-dihydrobenzoxazol-2-one
6-Chlorobenzoxazolone-2
NSC 26191
NSC 664284
6-Chloro-3H-benzoxazol-2-one
6-Chlorobenzo[d]oxazol-2(3H)-one
Identifiers:
SMILES:
Oc1nc2ccc(Cl)cc2o1
InChI:
InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
Key Properties
Melting Point
196 °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 | 169.57 g/mol | CAS Common Chemistry |
| 169.56699999999998 g/mol | RDKit | |
| 168.993056048 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=CC(Cl)=CC=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=MATCZHXABVLZIE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C | CAS Common Chemistry |
| Name | 6-Chloro-2,3-dihydrobenzoxazol-2-one | 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 |
| LogP | 2.1868 | RDKit |
| Molar Refractivity | 40.68380000000001 | RDKit |
