| CAS Number | 294856-02-3 |
| Catalog Number | AG00BFG9(AGN-PC-0WQWGW) |
| Chemical Name | Methyl 3-[3-(trifluoromethyl)phenyl]propanoate |
| IUPAC Name | methyl 3-[3-(trifluoromethyl)phenyl]propanoate |
| InChI | InChI=1S/C11H11F3O2/c1-16-10(15)6-5-8-3-2-4-9(7-8)11(12,13)14/h2-4,7H,5-6H2,1H3 |
| InChI Key | QOJOGGQDFLABIX-UHFFFAOYSA-N |
| MDL Number | MFCD12031757 |
| Molecular Formula | C11H11F3O2 |
| Molecular Weight | 232.1990 |
| SMILES | COC(CCC1=CC(C(F)(F)F)=CC=C1)=O |
| Synonyms | 294856-02-3,
methyl 3-[3-(trifluoromethyl)phenyl]propanoate,
Methyl 3-(3-(trifluoroMethyl)phenyl)propanoate,
SCHEMBL365306,
QOJOGGQDFLABIX-UHFFFAOYSA-N,
CS-B1547,
ZINC95829621,
NE62090,
CS-15274,
3-(Trifluoromethyl)benzenepropionic acid methyl ester,
3-(3'-Trifluoromethylphenyl)propionic acid methyl ester,
3-(3-trifluoromethylphenyl)-propionic acid methyl ester,
Benzenepropanoic acid, 3-(trifluoromethyl)-, methyl ester,
3-(3-trifluoromethylphenyl)propionic acid methyl ester,
|
| Complexity | 238 |
| 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 | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 232.202g/mol |
| Monoisotopic Mass | 232.071g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 26.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.2 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number