| CAS Number | 2396-21-6 |
| Catalog Number | AG01B658(AGN-PC-0NHL3Z) |
| Chemical Name | 4-(Heptafluoropropan-2-yl)benzoic acid |
| IUPAC Name | 4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzoic acid |
| InChI | InChI=1S/C10H5F7O2/c11-8(9(12,13)14,10(15,16)17)6-3-1-5(2-4-6)7(18)19/h1-4H,(H,18,19) |
| InChI Key | NIVQJMYIRBMXQV-UHFFFAOYSA-N |
| MDL Number | MFCD02250271 |
| Molecular Formula | C10H5F7O2 |
| Molecular Weight | 290.1343 |
| SMILES | OC(C1=CC=C(C(C(F)(F)F)(C(F)(F)F)F)C=C1)=O |
| Synonyms | 4-(Heptafluoroisopropyl)benzoic acid,
2396-21-6,
4-(HEPTAFLUOROPROPAN-2-YL)BENZOIC ACID,
W-200248,
SCHEMBL5355219,
CTK4F2641,
DTXSID80476365,
GEO-01466,
MFCD02250271,
ZINC89629969,
AKOS003612298,
4-(perfluoropropan-2-yl)benzoic acid,
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| Complexity | 325 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 290.018g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 290.137g/mol |
| Monoisotopic Mass | 290.018g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number