| CAS Number | 1423027-56-8 |
| Catalog Number | AG01A382 |
| Chemical Name | 4-(2,4-difluorophenyl)oxane-4-carboxylic acid |
| IUPAC Name | 4-(2,4-difluorophenyl)oxane-4-carboxylic acid |
| InChI | InChI=1S/C12H12F2O3/c13-8-1-2-9(10(14)7-8)12(11(15)16)3-5-17-6-4-12/h1-2,7H,3-6H2,(H,15,16) |
| InChI Key | VIYHNGKWSFKLEO-UHFFFAOYSA-N |
| MDL Number | MFCD21413316 |
| Molecular Formula | C12H12F2O3 |
| Molecular Weight | 242.2187 |
| SMILES | OC(C1(C2=C(F)C=C(F)C=C2)CCOCC1)=O |
| Synonyms | 4-(2,4-difluorophenyl)oxane-4-carboxylic acid,
1423027-56-8,
ZINC75932546,
AKOS013886321,
MCULE-8364277476,
NE33872,
4-(2,4-difluorophenyl)tetrahydro-2H-pyran-4-carboxylic acid,
|
| Complexity | 290 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 242.075g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.222g/mol |
| Monoisotopic Mass | 242.075g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number