| CAS Number | 1431329-63-3 |
| Catalog Number | AG00VRQR(AGN-PC-0WAOYL) |
| Chemical Name | 3-Chloro-2-fluoro-4-(trifluoromethyl)benzoic acid |
| IUPAC Name | 3-chloro-2-fluoro-4-(trifluoromethyl)benzoic acid |
| InChI | InChI=1S/C8H3ClF4O2/c9-5-4(8(11,12)13)2-1-3(6(5)10)7(14)15/h1-2H,(H,14,15) |
| InChI Key | YCTXIAVHSINVAO-UHFFFAOYSA-N |
| MDL Number | MFCD23795337 |
| Molecular Formula | C8H3ClF4O2 |
| Molecular Weight | 242.5548 |
| SMILES | OC(=O)C1=C(F)C(Cl)=C(C=C1)C(F)(F)F |
| Synonyms | 3-Chloro-2-fluoro-4-(trifluoromethyl)benzoic acid,
1431329-63-3,
MFCD23795337,
ZINC96029427,
AKOS027390970,
PC302830,
PS-11289,
|
| Complexity | 256 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 241.976g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 242.554g/mol |
| Monoisotopic Mass | 241.976g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number