| CAS Number | 1380300-75-3 |
| Catalog Number | AG01ALLK |
| Chemical Name | 4-[(3-Fluorophenyl)methyl]oxane-4-carboxylic acid |
| IUPAC Name | 4-[(3-fluorophenyl)methyl]oxane-4-carboxylic acid |
| InChI | InChI=1S/C13H15FO3/c14-11-3-1-2-10(8-11)9-13(12(15)16)4-6-17-7-5-13/h1-3,8H,4-7,9H2,(H,15,16) |
| InChI Key | RXNSIWMZXKBHEH-UHFFFAOYSA-N |
| MDL Number | MFCD18037935 |
| Molecular Formula | C13H15FO3 |
| Molecular Weight | 238.2548 |
| SMILES | OC(C1(CCOCC1)CC1=CC(F)=CC=C1)=O |
| Synonyms | 4-[(3-Fluorophenyl)methyl]oxane-4-carboxylic acid,
1380300-75-3,
4-(3-Fluorobenzyl)tetrahydro-2H-pyran-4-carboxylic acid,
ZINC61674711,
AKOS012201410,
KS-7399,
Z2211231517,
|
| Complexity | 274 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.101g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.258g/mol |
| Monoisotopic Mass | 238.101g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number