| CAS Number | 1068604-45-4 |
| Catalog Number | AG0093NP |
| Chemical Name | 3-Bromo-5-(4-methoxy-benzyloxy)-benzonitrile |
| IUPAC Name | 3-bromo-5-[(4-methoxyphenyl)methoxy]benzonitrile |
| InChI | InChI=1S/C15H12BrNO2/c1-18-14-4-2-11(3-5-14)10-19-15-7-12(9-17)6-13(16)8-15/h2-8H,10H2,1H3 |
| InChI Key | QMBBGCLINHISLC-UHFFFAOYSA-N |
| MDL Number | MFCD28968029 |
| Molecular Formula | C15H12BrNO2 |
| Molecular Weight | 318.1653 |
| SMILES | COc1ccc(cc1)COc1cc(Br)cc(c1)C#N |
| Synonyms | 3-Bromo-5-(4-methoxy-benzyloxy)-benzonitrile,
1068604-45-4,
3-Bromo-5-((4-methoxybenzyl)oxy)benzonitrile,
SCHEMBL200551,
QMBBGCLINHISLC-UHFFFAOYSA-N,
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 318.17g/mol |
| Monoisotopic Mass | 317.005g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
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Certificate of Analysis
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