| CAS Number | 1250958-04-3 |
| Catalog Number | AG01A2FW(AGN-PC-0WOAVG) |
| Chemical Name | 6-bromo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one |
| IUPAC Name | 6-bromo-4-prop-2-ynyl-1,4-benzoxazin-3-one |
| InChI | InChI=1S/C11H8BrNO2/c1-2-5-13-9-6-8(12)3-4-10(9)15-7-11(13)14/h1,3-4,6H,5,7H2 |
| InChI Key | NCYYKJIGSLBJCU-UHFFFAOYSA-N |
| MDL Number | MFCD14638451 |
| Molecular Formula | C11H8BrNO2 |
| Molecular Weight | 266.0907 |
| SMILES | BrC1=CC2=C(OCC(N2CC#C)=O)C=C1 |
| Synonyms | 6-bromo-4-(prop-2-yn-1-yl)-3,4-dihydro-2H-1,4-benzoxazin-3-one,
1250958-04-3,
ZINC42012021,
AKOS010600701,
MCULE-5122279497,
NE33278,
EN300-117126,
|
| Complexity | 309 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 264.974g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 266.094g/mol |
| Monoisotopic Mass | 264.974g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 29.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number