| CAS Number | 486396-41-2 |
| Catalog Number | AG01A5VA(AGN-PC-0NCCA8) |
| Chemical Name | methyl 3-(4-bromobutoxy)benzoate |
| IUPAC Name | methyl 3-(4-bromobutoxy)benzoate |
| InChI | InChI=1S/C12H15BrO3/c1-15-12(14)10-5-4-6-11(9-10)16-8-3-2-7-13/h4-6,9H,2-3,7-8H2,1H3 |
| InChI Key | SAIREJQHCVPLLS-UHFFFAOYSA-N |
| MDL Number | MFCD12192961 |
| Molecular Formula | C12H15BrO3 |
| Molecular Weight | 287.1497 |
| SMILES | COC(C1=CC(OCCCCBr)=CC=C1)=O |
| Synonyms | Methyl 3-(4-bromobutoxy)benzoate,
486396-41-2,
methyl 3-(4'-bromobutoxy)benzoate,
ZINC34551123,
NE52118,
CID10891481,
|
| Complexity | 208 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 286.02g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 287.153g/mol |
| Monoisotopic Mass | 286.02g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number