| CAS Number | 1098432-97-3 |
| Catalog Number | AG01B4WJ |
| Chemical Name | 2-(4-Cyanooxan-4-yl)acetic acid |
| IUPAC Name | 2-(4-cyanooxan-4-yl)acetic acid |
| InChI | InChI=1S/C8H11NO3/c9-6-8(5-7(10)11)1-3-12-4-2-8/h1-5H2,(H,10,11) |
| InChI Key | RPFNOTVPOGGITO-UHFFFAOYSA-N |
| MDL Number | MFCD30342649 |
| Molecular Formula | C8H11NO3 |
| Molecular Weight | 169.1778 |
| SMILES | C(#N)C1(CCOCC1)CC(=O)O |
| Synonyms | 2-(4-cyanooxan-4-yl)acetic acid,
1098432-97-3,
ZINC197845199,
|
| Complexity | 222 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.074g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.18g/mol |
| Monoisotopic Mass | 169.074g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 70.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | -0.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number