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Molecule
5-Bromo-2-Benzoxazolinone
CAS: 14733-73-4 · C7H4BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14733-73-4
- Molecular Formula
- C7H4BrNO2
- Molecular Mass
- 214.02 g/mol
Identifiers
CAS Registry Number
14733-73-4
SMILES
Oc1nc2cc(Br)ccc2o1
InChI Key
DMHTZWJRUUOALC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Names and Synonyms
- 5-Bromo-2-Benzoxazolinone Systematic Name
- 2(3H)-Benzoxazolone, 5-bromo- Synonym
- 2-Benzoxazolinone, 5-bromo- Synonym
- 2-Benzoxazolol, 5-bromo- Synonym
- 5-Bromo-2(3H)-benzoxazolone Synonym
- 5-Bromo-2-benzoxazolone Synonym
- 5-Bromo-2-benzoxazolinone Synonym
- 5-Bromo-3H-benzoxazol-2-one Synonym
- 5-Bromobenzo[d]oxazol-2(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.02 g/mol | CAS Common Chemistry |
| 214.01799999999997 g/mol | RDKit | |
| 214.018 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 |
| 46.26 Ų | RDKit | |
| 41.82 Ų | chempirical lib | |
| LogP | 2.2958999999999996 | RDKit |
| 2.2959 | RDKit | |
| Molar Refractivity | 43.37380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.942540468 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
0 ppm
| 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.
External Resources
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MW = 214.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrNO2.
