| CAS Number | 139557-44-1 |
| Catalog Number | AG009Y4G(AGN-PC-0O1V1W) |
| Chemical Name | 6-Bromobenzo[c]isoxazole |
| IUPAC Name | 6-bromo-2,1-benzoxazole |
| InChI | InChI=1S/C7H4BrNO/c8-6-2-1-5-4-10-9-7(5)3-6/h1-4H |
| InChI Key | XFJAECNYWJDKBG-UHFFFAOYSA-N |
| MDL Number | MFCD16995918 |
| Molecular Formula | C7H4BrNO |
| Molecular Weight | 198.0168 |
| SMILES | C1=CC2=CON=C2C=C1Br |
| Synonyms | 6-BROMO-2,1-BENZOXAZOLE,
139557-44-1,
6-BROMOBENZO[C]ISOXAZOLE,
2,1-Benzisoxazole, 6-bromo-,
ZINC95709623,
AKOS024208311,
MB19398,
Z2065788291,
|
| Complexity | 131 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 196.948g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 198.019g/mol |
| Monoisotopic Mass | 196.948g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 26A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number