| CAS Number | 1094419-43-8 |
| Catalog Number | AG019MVW(AGN-PC-0WO3QD) |
| Chemical Name | 9-bromo-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde |
| IUPAC Name | 6-bromo-3,4-dihydro-2H-1,5-benzodioxepine-8-carbaldehyde |
| InChI | InChI=1S/C10H9BrO3/c11-8-4-7(6-12)5-9-10(8)14-3-1-2-13-9/h4-6H,1-3H2 |
| InChI Key | JSTNBWSNINMCAN-UHFFFAOYSA-N |
| MDL Number | MFCD11182039 |
| Molecular Formula | C10H9BrO3 |
| Molecular Weight | 257.0807 |
| SMILES | BrC1=C2C(OCCCO2)=CC(C=O)=C1 |
| Synonyms | 9-bromo-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde,
1094419-43-8,
AC1Q24IJ,
CTK7H9116,
ZINC36897084,
AKOS008122362,
MCULE-1327553195,
NE15061,
NCGC00327703-01,
EN300-37464,
AB01323197-02,
|
| Complexity | 210 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.974g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 257.083g/mol |
| Monoisotopic Mass | 255.974g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number