Back to Search
Brofoxine
CAS: 21440-97-1 | C10H10BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21440-97-1
Molecular Formula:
C10H10BrNO2
Molecular Mass:
256.10 g/mol
Names and Synonyms:
Brofoxine
2H-3,1-Benzoxazin-2-one, 6-bromo-1,4-dihydro-4,4-dimethyl-
6-Bromo-1,4-dihydro-4,4-dimethyl-2H-3,1-benzoxazin-2-one
Brofoxine
FI 6820
6-Bromo-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one
6-Bromo-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one
Identifiers:
SMILES:
CC1(C)OC(O)=Nc2ccc(Br)cc21
InChI:
InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13)
Key Properties
Melting Point
203-205 °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 | 256.10 g/mol | CAS Common Chemistry |
| 256.099 g/mol | RDKit | |
| 254.98949066 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(C2=CC(Br)=CC=C2N1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10BrNO2/c1-10(2)7-5-6(11)3-4-8(7)12-9(13)14-10/h3-5H,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JRXGULDSFFLUAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C | CAS Common Chemistry |
| Name | Brofoxine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 41.82 Ų | RDKit |
| LogP | 3.259900000000001 | RDKit |
| Molar Refractivity | 57.976800000000026 | RDKit |
