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6-Bromo-3,4-Dihydro-2H-Benzo[1,4]Oxazine
CAS: 105655-01-4 | C8H8BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105655-01-4
Molecular Formula:
C8H8BrNO
Molecular Mass:
214.06 g/mol
Names and Synonyms:
6-Bromo-3,4-Dihydro-2H-Benzo[1,4]Oxazine
6-Bromo-3,4-dihydro-2H-benzo[b][1,4]oxazine
2H-1,4-Benzoxazine, 6-bromo-3,4-dihydro-
6-Bromo-3,4-dihydro-2H-1,4-benzoxazine
6-Bromo-3,4-dihydro-2H-benzo[1,4]oxazine
Identifiers:
SMILES:
Brc1ccc2c(c1)NCCO2
InChI:
InChI=1S/C8H8BrNO/c9-6-1-2-8-7(5-6)10-3-4-11-8/h1-2,5,10H,3-4H2
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 | 214.06 g/mol | CAS Common Chemistry |
| 214.06199999999995 g/mol | RDKit | |
| 212.978925976 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 |
| LogP | 2.2534 | RDKit |
| Molar Refractivity | 48.126700000000014 | RDKit |
