| CAS Number | 1105191-39-6 |
| Catalog Number | AG01ARNN(AGN-PC-0WCNLX) |
| Chemical Name | 5-(1,3-Benzodioxol-5-yl)-3-(chloromethyl)isoxazole |
| IUPAC Name | 5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole |
| InChI | InChI=1S/C11H8ClNO3/c12-5-8-4-10(16-13-8)7-1-2-9-11(3-7)15-6-14-9/h1-4H,5-6H2 |
| InChI Key | NFTRXUPBQLRUCT-UHFFFAOYSA-N |
| MDL Number | MFCD11986428 |
| Molecular Formula | C11H8ClNO3 |
| Molecular Weight | 237.6391 |
| SMILES | O1COC2=C1C=CC(=C2)C2=CC(=NO2)CCl |
| Synonyms | 5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)isoxazole,
1105191-39-6,
5-(2H-1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole,
ZINC26421039,
AKOS005207929,
MCULE-1096964262,
L-3528,
F2135-0551,
5-(1,3-benzodioxol-5-yl)-3-(chloromethyl)-1,2-oxazole,
|
| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 237.019g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 237.639g/mol |
| Monoisotopic Mass | 237.019g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 44.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.3 |
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Certificate of Analysis
Lot Number