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Molecule
Brofoxine
CAS: 21440-97-1 · C10H10BrNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21440-97-1
- Molecular Formula
- C10H10BrNO2
- Molecular Mass
- 256.10 g/mol
Identifiers
CAS Registry Number
21440-97-1
SMILES
CC1(C)OC(O)=Nc2ccc(Br)cc21
InChI Key
JRXGULDSFFLUAO-UHFFFAOYSA-N
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)
Names and Synonyms
- Brofoxine Synonym
- 2H-3,1-Benzoxazin-2-one, 6-bromo-1,4-dihydro-4,4-dimethyl- Synonym
- 6-Bromo-1,4-dihydro-4,4-dimethyl-2H-3,1-benzoxazin-2-one Synonym
- Brofoxine Synonym
- FI 6820 Synonym
- 6-Bromo-4,4-dimethyl-1,4-dihydro-2H-3,1-benzoxazin-2-one Synonym
- 6-Bromo-4,4-dimethyl-1H-benzo[d][1,3]oxazin-2(4H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 256.10 g/mol | CAS Common Chemistry |
| 256.099 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 |
| 3.2599 | RDKit | |
| Molar Refractivity | 57.976800000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 254.98949066 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 256.10 g/mol. Edit any field — others recompute live.
