| CAS Number | 1017090-33-3 |
| Catalog Number | AG01A9NL |
| Chemical Name | 4-(3-Formylphenoxy)butanenitrile |
| IUPAC Name | 4-(3-formylphenoxy)butanenitrile |
| InChI | InChI=1S/C11H11NO2/c12-6-1-2-7-14-11-5-3-4-10(8-11)9-13/h3-5,8-9H,1-2,7H2 |
| InChI Key | UQSURVXPSLHIFQ-UHFFFAOYSA-N |
| MDL Number | MFCD09930002 |
| Molecular Formula | C11H11NO2 |
| Molecular Weight | 189.2105 |
| SMILES | O=CC1=CC(OCCCC#N)=CC=C1 |
| Synonyms | 4-(3-formylphenoxy)butanenitrile,
1017090-33-3,
AC1Q6PT3,
ZINC19428656,
AKOS000171178,
NE37282,
4-(3-formylphenoxy)butanenitrile, AldrichCPR,
EN300-65609,
|
| Complexity | 219 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 189.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 189.214g/mol |
| Monoisotopic Mass | 189.079g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 50.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
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