| CAS Number | 1016853-20-5 |
| Catalog Number | AG0094BD(AGN-PC-0WRAER) |
| Chemical Name | 3-(Oxolan-2-ylmethoxy)benzonitrile |
| IUPAC Name | 3-(oxolan-2-ylmethoxy)benzonitrile |
| InChI | InChI=1S/C12H13NO2/c13-8-10-3-1-4-11(7-10)15-9-12-5-2-6-14-12/h1,3-4,7,12H,2,5-6,9H2 |
| InChI Key | OZNVHOVYAZOZCQ-UHFFFAOYSA-N |
| MDL Number | MFCD09946912 |
| Molecular Formula | C12H13NO2 |
| Molecular Weight | 203.2371 |
| SMILES | N#Cc1cccc(c1)OCC1CCCO1 |
| Synonyms | 3-(oxolan-2-ylmethoxy)benzonitrile,
1016853-20-5,
3-((Tetrahydrofuran-2-yl)methoxy)benzonitrile,
KM4064,
AKOS000194355,
AKOS017265964,
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| Complexity | 245 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 203.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 203.241g/mol |
| Monoisotopic Mass | 203.095g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 42.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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