| CAS Number | 1192772-71-6 |
| Catalog Number | AG0096HO(AGN-PC-0WCR4Z) |
| Chemical Name | 2-(4-(Trifluoromethyl)benzyl)propanoic acid |
| IUPAC Name | 2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid |
| InChI | InChI=1S/C11H11F3O2/c1-7(10(15)16)6-8-2-4-9(5-3-8)11(12,13)14/h2-5,7H,6H2,1H3,(H,15,16) |
| InChI Key | KOPLOHWBAJQCOI-UHFFFAOYSA-N |
| MDL Number | MFCD16077273 |
| Molecular Formula | C11H11F3O2 |
| Molecular Weight | 232.1990 |
| SMILES | CC(CC1=CC=C(C=C1)C(F)(F)F)C(=O)O |
| Synonyms | 1192772-71-6,
2-(4-(TRIFLUOROMETHYL)BENZYL)PROPANOIC ACID,
2-methyl-3-[4-(trifluoromethyl)phenyl]propanoic acid,
MFCD16077273,
2-methyl-3-(4-(trifluoromethyl)phenyl)propanoic acid,
SCHEMBL14947065,
DTXSID00693254,
AKOS005217838,
MCULE-2450336168,
QC-3485,
AS-45776,
BL009900,
AB0087205,
EN300-82186,
X-3099,
2-(4-(trifluoromethyl)benzyl)propanoic acid, 95% - 1G 1g,
|
| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 232.071g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.202g/mol |
| Monoisotopic Mass | 232.071g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number