| CAS Number | 1645565-22-5 |
| Catalog Number | AG01BI5Y |
| Chemical Name | 1,4,4-TRIFLUOROCYCLOHEXANE-1-CARBOXYLIC ACID |
| IUPAC Name | 1,4,4-trifluorocyclohexane-1-carboxylic acid |
| InChI | InChI=1S/C7H9F3O2/c8-6(5(11)12)1-3-7(9,10)4-2-6/h1-4H2,(H,11,12) |
| InChI Key | XBVSHLUDRLTMRJ-UHFFFAOYSA-N |
| MDL Number | MFCD30750427 |
| Molecular Formula | C7H9F3O2 |
| Molecular Weight | 182.1404 |
| SMILES | OC(C1(CCC(F)(F)CC1)F)=O |
| Synonyms | 1,4,4-trifluorocyclohexane-1-carboxylic acid,
1645565-22-5,
|
| Complexity | 193 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 182.055g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 182.142g/mol |
| Monoisotopic Mass | 182.055g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
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Certificate of Analysis
Lot Number