| CAS Number | 117186-03-5 |
| Catalog Number | AG000DVN(AGN-PC-03KZ7X) |
| Chemical Name | 1,3-Benzenedicarboxylic acid, 5-(trifluoromethyl)- |
| IUPAC Name | 5-(trifluoromethyl)benzene-1,3-dicarboxylic acid |
| InChI | InChI=1S/C9H5F3O4/c10-9(11,12)6-2-4(7(13)14)1-5(3-6)8(15)16/h1-3H,(H,13,14)(H,15,16) |
| InChI Key | MFRAUNNXQCRKQI-UHFFFAOYSA-N |
| MDL Number | MFCD22205769 |
| Molecular Formula | C9H5F3O4 |
| Molecular Weight | 234.1288 |
| SMILES | OC(=O)c1cc(cc(c1)C(F)(F)F)C(=O)O |
| Synonyms | 117186-03-5,
5-(Trifluoromethyl)benzene-1,3-dicarboxylic acid,
5-(Trifluoromethyl)isophthalic acid,
1,3-Benzenedicarboxylic acid, 5-(trifluoromethyl)-,
MFCD22205769,
5-(Trifluoromethyl)-1,3-benzenedicarboxylic acid,
ACMC-2099tt,
SCHEMBL545011,
CTK8A9322,
DTXSID70622819,
ANW-17007,
ZINC85471824,
AKOS024438387,
TC-105752,
Z7811,
B-8937,
C9H5F3O4,
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| Complexity | 278 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 234.014g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 234.13g/mol |
| Monoisotopic Mass | 234.014g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 74.6A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.9 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number