| CAS Number | 1094432-96-8 |
| Catalog Number | AG0096BM(AGN-PC-0WODQ7) |
| Chemical Name | 9-Bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one |
| IUPAC Name | 9-bromo-3,4-dihydro-2H-1-benzoxepin-5-one |
| InChI | InChI=1S/C10H9BrO2/c11-8-4-1-3-7-9(12)5-2-6-13-10(7)8/h1,3-4H,2,5-6H2 |
| InChI Key | QRVUNSFWSWJJHJ-UHFFFAOYSA-N |
| MDL Number | MFCD01317930 |
| Molecular Formula | C10H9BrO2 |
| Molecular Weight | 241.0813 |
| SMILES | BrC1=CC=CC=2C(CCCOC21)=O |
| Synonyms | 9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-one,
1094432-96-8,
AC1Q24II,
CTK7H4151,
ZINC36926603,
AKOS005363316,
MCULE-2476936250,
NE24686,
EN300-60648,
Z1431919946,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.979g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 241.084g/mol |
| Monoisotopic Mass | 239.979g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number