| CAS Number | 1086836-85-2 |
| Catalog Number | AG00974P |
| Chemical Name | Benzoic acid, 4-(2,2,2-trifluoro-1-hydroxyethyl)-, methyl ester |
| IUPAC Name | methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)benzoate |
| InChI | InChI=1S/C10H9F3O3/c1-16-9(15)7-4-2-6(3-5-7)8(14)10(11,12)13/h2-5,8,14H,1H3 |
| InChI Key | PLJUNKFWSHGRNI-UHFFFAOYSA-N |
| MDL Number | MFCD16067943 |
| Molecular Formula | C10H9F3O3 |
| Molecular Weight | 234.1719 |
| SMILES | COC(=O)C1=CC=C(C=C1)C(C(F)(F)F)O |
| Synonyms | methyl 4-(2,2,2-trifluoro-1-hydroxyethyl)benzoate,
1086836-85-2,
SCHEMBL202909,
PLJUNKFWSHGRNI-UHFFFAOYSA-N,
AKOS010909167,
MCULE-9570687629,
NE45254,
Z1483956708,
4-(2,2,2-trifluoro-1-hydroxy-ethyl)-benzoic acid methyl ester,
|
| Complexity | 244 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.05g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.174g/mol |
| Monoisotopic Mass | 234.05g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 46.5A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number