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Molecule
6-Bromo-3,4-Dihydro-2H-Benzo[1,4]Oxazine
CAS: 105655-01-4 · C8H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 105655-01-4
- Molecular Formula
- C8H8BrNO
- Molecular Mass
- 214.06 g/mol
Identifiers
CAS Registry Number
105655-01-4
SMILES
Brc1ccc2c(c1)NCCO2
InChI Key
RWKBNMSHIJBNAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
Names and Synonyms
- 6-Bromo-3,4-Dihydro-2H-Benzo[1,4]Oxazine Synonym
- 6-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine Synonym
- 2H-1,4-Benzoxazine, 6-bromo-3,4-dihydro- Synonym
- 6-Bromo-3,4-dihydro-2H-1,4-benzoxazine Synonym
- 6-Bromo-3,4-dihydro-2H-benzo[1,4]oxazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.06 g/mol | CAS Common Chemistry |
| 214.06199999999995 g/mol | RDKit | |
| 214.062 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C2OCCNC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RWKBNMSHIJBNAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-3,4-dihydro-2H-benzo[1,4]oxazine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 2.2534 | RDKit |
| Molar Refractivity | 48.126700000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 212.978925976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 214.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrNO.
