| CAS Number | 431052-32-3 |
| Catalog Number | AG00I8AS(AGN-PC-0WRA0P) |
| Chemical Name | Methyl 5-(benzyloxy)-2-bromobenzoate |
| IUPAC Name | methyl 2-bromo-5-phenylmethoxybenzoate |
| InChI | InChI=1S/C15H13BrO3/c1-18-15(17)13-9-12(7-8-14(13)16)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3 |
| InChI Key | KLDGAVFZSVMKKB-UHFFFAOYSA-N |
| MDL Number | MFCD21603891 |
| Molecular Formula | C15H13BrO3 |
| Molecular Weight | 321.1659 |
| SMILES | COC(=O)c1cc(OCc2ccccc2)ccc1Br |
| Synonyms | Methyl 5-(benzyloxy)-2-bromobenzoate,
431052-32-3,
SCHEMBL564731,
KLDGAVFZSVMKKB-UHFFFAOYSA-N,
ZINC95931976,
AJ-137341,
5-Benzyloxy-2-bromo-benzoic acid methyl ester,
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| Complexity | 289 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 320.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 321.17g/mol |
| Monoisotopic Mass | 320.005g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number