| CAS Number | 1192067-13-2 |
| Catalog Number | AG01AD53(AGN-PC-0WODM1) |
| Chemical Name | Methyl 4-bromooxane-4-carboxylate |
| IUPAC Name | methyl 4-bromooxane-4-carboxylate |
| InChI | InChI=1S/C7H11BrO3/c1-10-6(9)7(8)2-4-11-5-3-7/h2-5H2,1H3 |
| InChI Key | IRZPHSPDRUMIIN-UHFFFAOYSA-N |
| MDL Number | MFCD26936257 |
| Molecular Formula | C7H11BrO3 |
| Molecular Weight | 223.0644 |
| SMILES | O=C(OC)C1(Br)CCOCC1 |
| Synonyms | methyl 4-bromooxane-4-carboxylate,
1192067-13-2,
ZINC95883700,
AKOS026730458,
NE45542,
|
| Complexity | 152 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 221.989g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 223.066g/mol |
| Monoisotopic Mass | 221.989g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number