| CAS Number | 845781-33-1 |
| Catalog Number | AG008HHN(AGN-PC-0WCISD) |
| Chemical Name | 5-(3-Fluoro-4-methoxyphenyl)-5-oxovaleric acid |
| IUPAC Name | 5-(3-fluoro-4-methoxyphenyl)-5-oxopentanoic acid |
| InChI | InChI=1S/C12H13FO4/c1-17-11-6-5-8(7-9(11)13)10(14)3-2-4-12(15)16/h5-7H,2-4H2,1H3,(H,15,16) |
| InChI Key | BHDQZXHNCXHMCB-UHFFFAOYSA-N |
| MDL Number | MFCD06201658 |
| Molecular Formula | C12H13FO4 |
| Molecular Weight | 240.2276 |
| SMILES | COC1=C(F)C=C(C(CCCC(O)=O)=O)C=C1 |
| Synonyms | 5-(3-Fluoro-4-methoxyphenyl)-5-oxovaleric acid,
845781-33-1,
5-(3-fluoro-4-methoxyphenyl)-5-oxopentanoic acid,
AC1MBZF4,
CTK5F2673,
DTXSID20374593,
ZINC4255943,
AKOS005833980,
MCULE-5721893160,
NE60880,
RT-020664,
Z1704733013,
CID2759003,
5-(3-fluoro-4-methoxy-phenyl)-5-oxo-pentanoic Acid,
|
| Complexity | 280 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 240.08g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 240.23g/mol |
| Monoisotopic Mass | 240.08g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 63.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
| Symbol: | |
|
Hazard statements
|
|
|
Precautionary statements
|
|
Certificate of Analysis
Lot Number