| CAS Number | 1016686-81-9 |
| Catalog Number | AG019KQR |
| Chemical Name | 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide |
| IUPAC Name | 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide |
| InChI | InChI=1S/C12H14ClNO3/c1-8(13)12(15)14-9-3-4-10-11(7-9)17-6-2-5-16-10/h3-4,7-8H,2,5-6H2,1H3,(H,14,15) |
| InChI Key | LGXBZQBFCPBBFC-UHFFFAOYSA-N |
| MDL Number | MFCD09927646 |
| Molecular Formula | C12H14ClNO3 |
| Molecular Weight | 255.6975 |
| SMILES | CC(C(NC1=CC2=C(OCCCO2)C=C1)=O)Cl |
| Synonyms | 2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanamide,
1016686-81-9,
AC1Q2AXN,
CTK7F4318,
AKOS000167907,
AKOS016901412,
MCULE-4831113130,
NE14613,
EN300-28043,
|
| Complexity | 275 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 255.066g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 255.698g/mol |
| Monoisotopic Mass | 255.066g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 47.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
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Certificate of Analysis
Lot Number