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Molecule
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
Identifiers
CAS Registry Number
19932-84-4
SMILES
Oc1nc2ccc(Cl)cc2o1
InChI Key
MATCZHXABVLZIE-UHFFFAOYSA-N
InChI
InChI=1S/C7H4ClNO2/c8-4-1-2-5-6(3-4)11-7(10)9-5/h1-3H,(H,9,10)
Names and Synonyms
- 6-Chloro-2,3-Dihydrobenzoxazol-2-One Systematic Name
- 2(3H)-Benzoxazolone, 6-chloro- Synonym
- 2-Benzoxazolinone, 6-chloro- Synonym
- 6-Chloro-2(3H)-benzoxazolone Synonym
- 6-Chlorobenzoxazolone Synonym
- 6-Chloro-2-benzoxazolinone Synonym
- 6-Chloro-2-benzoxazolone Synonym
- 6-Chlorobenzoxazolinone Synonym
- HOE 54014 Synonym
- 6-Chloro-2,3-dihydrobenzoxazol-2-one Synonym
- 6-Chlorobenzoxazolone-2 Synonym
- NSC 26191 Synonym
- NSC 664284 Synonym
- 6-Chloro-3H-benzoxazol-2-one Synonym
- 6-Chlorobenzo[d]oxazol-2(3H)-one 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(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 |
| 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 169.57 g/mol. Edit any field — others recompute live.
