| CAS Number | 1314710-36-5 |
| Catalog Number | AG01B59L |
| Chemical Name | 1-(4-Cyanophenyl)cyclobutanecarboxylic Acid |
| IUPAC Name | 1-(4-cyanophenyl)cyclobutane-1-carboxylic acid |
| InChI | InChI=1S/C12H11NO2/c13-8-9-2-4-10(5-3-9)12(11(14)15)6-1-7-12/h2-5H,1,6-7H2,(H,14,15) |
| InChI Key | VSJSUZJOUXGAFZ-UHFFFAOYSA-N |
| MDL Number | MFCD19698545 |
| Molecular Formula | C12H11NO2 |
| Molecular Weight | 201.2212 |
| SMILES | O=C(C1(C2=CC=C(C#N)C=C2)CCC1)O |
| Synonyms | 1-(4-CYANOPHENYL)CYCLOBUTANECARBOXYLIC ACID,
1314710-36-5,
1-(4-cyanophenyl)cyclobutane-1-carboxylic acid,
MFCD19698545,
ZINC91692512,
AS-38960,
EN300-299952,
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| Complexity | 303 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 201.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 201.225g/mol |
| Monoisotopic Mass | 201.079g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 61.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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