| CAS Number | 79477-87-5 |
| Catalog Number | AG019FZX(AGN-PC-0UEMPA) |
| Chemical Name | 2-(3-Fluorophenyl)-2-Oxoacetic Acid |
| IUPAC Name | 2-(3-fluorophenyl)-2-oxoacetic acid |
| InChI | InChI=1S/C8H5FO3/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4H,(H,11,12) |
| InChI Key | ZBVBBDBIFKYALY-UHFFFAOYSA-N |
| MDL Number | MFCD07698679 |
| Molecular Formula | C8H5FO3 |
| Molecular Weight | 168.1219 |
| SMILES | O=C(O)C(C1=CC=CC(F)=C1)=O |
| Synonyms | 2-(3-fluorophenyl)-2-oxoacetic acid,
(3-Fluorophenyl)glyoxylic acid,
79477-87-5,
3-fluorophenylglyoxylic acid,
SCHEMBL4518320,
ZBVBBDBIFKYALY-UHFFFAOYSA-N,
ZINC34087296,
CS-0063908,
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| Complexity | 203 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 168.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 168.123g/mol |
| Monoisotopic Mass | 168.022g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 54.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2 |
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Certificate of Analysis
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