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5-Bromo-2-Benzoxazolinone
CAS: 14733-73-4 | C7H4BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14733-73-4
Molecular Formula:
C7H4BrNO2
Molecular Mass:
214.02 g/mol
Names and Synonyms:
5-Bromo-2-Benzoxazolinone
2(3H)-Benzoxazolone, 5-bromo-
2-Benzoxazolinone, 5-bromo-
2-Benzoxazolol, 5-bromo-
5-Bromo-2(3H)-benzoxazolone
5-Bromo-2-benzoxazolone
5-Bromo-2-benzoxazolinone
5-Bromo-3H-benzoxazol-2-one
5-Bromobenzo[d]oxazol-2(3H)-one
Identifiers:
SMILES:
Oc1nc2cc(Br)ccc2o1
InChI:
InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Key Properties
Melting Point
214-216 °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 | 214.02 g/mol | CAS Common Chemistry |
| 214.01799999999997 g/mol | RDKit | |
| 212.942540468 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=CC=C(Br)C=C2N1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=DMHTZWJRUUOALC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214-216 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-benzoxazolinone | 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 | 2.2958999999999996 | RDKit |
| Molar Refractivity | 43.37380000000001 | RDKit |
