| CAS Number | 1239964-17-0 |
| Catalog Number | AG000LCE(AGN-PC-0WCY9U) |
| Chemical Name | Tert-butyl 3,5-difluoro-4-(hydroxymethyl)benzoate |
| IUPAC Name | tert-butyl 3,5-difluoro-4-(hydroxymethyl)benzoate |
| InChI | InChI=1S/C12H14F2O3/c1-12(2,3)17-11(16)7-4-9(13)8(6-15)10(14)5-7/h4-5,15H,6H2,1-3H3 |
| InChI Key | UQXHOULFCLJBCV-UHFFFAOYSA-N |
| MDL Number | MFCD21607423 |
| Molecular Formula | C12H14F2O3 |
| Molecular Weight | 244.2346 |
| SMILES | CC(C)(C)OC(=O)C1=CC(F)=C(CO)C(F)=C1 |
| Synonyms | TERT-BUTYL 3,5-DIFLUORO-4-(HYDROXYMETHYL)BENZOATE,
1239964-17-0,
SCHEMBL602786,
DTXSID80735681,
UQXHOULFCLJBCV-UHFFFAOYSA-N,
MFCD21607423,
ZINC91691518,
AS-36491,
AB0075061,
AX8266675,
X-2345,
Benzoic acid, 3,5-difluoro-4-(hydroxymethyl)-, 1,1-dimethylethyl ester,
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| Complexity | 263 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 244.238g/mol |
| Monoisotopic Mass | 244.091g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number