| CAS Number | 127557-04-4 |
| Catalog Number | AG009ZLA(AGN-PC-002AKT) |
| Chemical Name | 8-Fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-one |
| IUPAC Name | 8-fluoro-3,4-dihydro-2H-1-benzoxepin-5-one |
| InChI | InChI=1S/C10H9FO2/c11-7-3-4-8-9(12)2-1-5-13-10(8)6-7/h3-4,6H,1-2,5H2 |
| InChI Key | MZXMTGIFAONJNH-UHFFFAOYSA-N |
| MDL Number | MFCD19285320 |
| Molecular Formula | C10H9FO2 |
| Molecular Weight | 180.1757 |
| SMILES | FC1=CC2=C(C(CCCO2)=O)C=C1 |
| Synonyms | 127557-04-4,
8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-one,
8-Fluoro-3,4-dihydro-2H-benzo[b]oxepin-5-one,
SCHEMBL915230,
MZXMTGIFAONJNH-UHFFFAOYSA-N,
ZINC34338436,
AKOS017514546,
NE22912,
8-Fluoro-3,4-dihydro-1-benzoxepin-5(2H)-one,
8-fluoro-3,4-dihydrobenzo[b]oxepin-5(2H)-one,
|
| Complexity | 205 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 180.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 180.178g/mol |
| Monoisotopic Mass | 180.059g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number