| CAS Number | 1016502-71-8 |
| Catalog Number | AG019WIT |
| Chemical Name | 2-(2-cyanophenoxy)-3-methylbutanoic acid |
| IUPAC Name | 2-(2-cyanophenoxy)-3-methylbutanoic acid |
| InChI | InChI=1S/C12H13NO3/c1-8(2)11(12(14)15)16-10-6-4-3-5-9(10)7-13/h3-6,8,11H,1-2H3,(H,14,15) |
| InChI Key | JVJCYBNJMOPIMA-UHFFFAOYSA-N |
| MDL Number | MFCD09810533 |
| Molecular Formula | C12H13NO3 |
| Molecular Weight | 219.2365 |
| SMILES | CC(C(C(O)=O)OC1=C(C#N)C=CC=C1)C |
| Synonyms | 2-(2-cyanophenoxy)-3-methylbutanoic acid,
EN300-52122,
1016502-71-8,
AC1Q1O8N,
CTK7C8807,
AKOS000165478,
AKOS022462944,
MCULE-6541291455,
NE39504,
Z216557548,
|
| Complexity | 292 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 219.09g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 219.24g/mol |
| Monoisotopic Mass | 219.09g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 70.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number