| CAS Number | 705250-93-7 |
| Catalog Number | AG01C306 |
| Chemical Name | rac-(1R,2R)-2-(3-cyanophenyl)cyclopropane-1-carboxylic acid |
| IUPAC Name | (1S,2R)-2-(3-cyanophenyl)cyclopropane-1-carboxylic acid |
| InChI | InChI=1S/C11H9NO2/c12-6-7-2-1-3-8(4-7)9-5-10(9)11(13)14/h1-4,9-10H,5H2,(H,13,14)/t9-,10-/m0/s1 |
| InChI Key | JEPNFLRZCVLACW-UWVGGRQHSA-N |
| MDL Number | MFCD29912943 |
| Molecular Formula | C11H9NO2 |
| Molecular Weight | 187.1947 |
| SMILES | OC([C@H]1[C@H](C2=CC(C#N)=CC=C2)C1)=O |
| Synonyms | ZINC37380731,
rac-(1R,2R)-2-(3-cyanophenyl)cyclopropane-1-carboxylic acid, trans,
705250-93-7,
|
| Complexity | 291 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 2 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 187.063g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 187.198g/mol |
| Monoisotopic Mass | 187.063g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 61.1A^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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