| CAS Number | 21503-01-5 |
| Catalog Number | AG00I462(AGN-PC-0NJHE5) |
| Chemical Name | 2,3,4,5-Tetrahydro-1-benzoxepin-4-one |
| IUPAC Name | 3,5-dihydro-2H-1-benzoxepin-4-one |
| InChI | InChI=1S/C10H10O2/c11-9-5-6-12-10-4-2-1-3-8(10)7-9/h1-4H,5-7H2 |
| InChI Key | MFXIYXBEEPNZRP-UHFFFAOYSA-N |
| MDL Number | MFCD15527458 |
| Molecular Formula | C10H10O2 |
| Molecular Weight | 162.1852 |
| SMILES | O=C1CC2=C(C=CC=C2)OCC1 |
| Synonyms | 21503-01-5,
2,3,4,5-TETRAHYDRO-1-BENZOXEPIN-4-ONE,
2,3-dihydro-5H-benzo[b]oxepin-4-one,
2,3-Dihydrobenzo[b]oxepin-4(5H)-one,
SCHEMBL987924,
MFXIYXBEEPNZRP-UHFFFAOYSA-N,
MFCD15527458,
ZINC39249577,
AS-51057,
1-Benzoxepin-4(5H)-one, 2,3-dihydro-,
CS-0056882,
|
| Complexity | 177 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 162.068g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 162.188g/mol |
| Monoisotopic Mass | 162.068g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number