| CAS Number | 81577-08-4 |
| Catalog Number | AG01EXIF(AGN-PC-0WBZM9) |
| Chemical Name | 1-Fluoro-3-(2,2,2-trifluoroethyl)benzene |
| IUPAC Name | 1-fluoro-3-(2,2,2-trifluoroethyl)benzene |
| InChI | InChI=1S/C8H6F4/c9-7-3-1-2-6(4-7)5-8(10,11)12/h1-4H,5H2 |
| InChI Key | XEMUQSFXYQZZSO-UHFFFAOYSA-N |
| MDL Number | MFCD11100171 |
| Molecular Formula | C8H6F4 |
| Molecular Weight | 178.1269 |
| SMILES | C1=CC=C(F)C=C1CC(F)(F)F |
| Synonyms | 1-Fluoro-3-(2,2,2-trifluoroethyl)benzene,
81577-08-4,
SCHEMBL3647842,
CTK7C1835,
XEMUQSFXYQZZSO-UHFFFAOYSA-N,
BBL101016,
STL554810,
ZINC63361068,
AKOS005255774,
FS-5182,
TR-055242,
Benzene, 1-fluoro-3-(2,2,2-trifluoroethyl),
C-6411,
|
| Complexity | 141 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 178.041g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 178.13g/mol |
| Monoisotopic Mass | 178.041g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 0A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number