| CAS Number | 1214332-25-8 |
| Catalog Number | AG0014TH(AGN-PC-0WAL9E) |
| Chemical Name | [4-Nitro-3-(trifluoromethyl)phenyl]acetic acid |
| IUPAC Name | 2-[4-nitro-3-(trifluoromethyl)phenyl]acetic acid |
| InChI | InChI=1S/C9H6F3NO4/c10-9(11,12)6-3-5(4-8(14)15)1-2-7(6)13(16)17/h1-3H,4H2,(H,14,15) |
| InChI Key | JBBKHDVSQPUPHD-UHFFFAOYSA-N |
| MDL Number | MFCD07779337 |
| Molecular Formula | C9H6F3NO4 |
| Molecular Weight | 249.1434 |
| SMILES | OC(=O)CC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F |
| Synonyms | 1214332-25-8,
[4-Nitro-3-(trifluoromethyl)phenyl]acetic acid,
4-NITRO-3-(TRIFLUOROMETHYL)PHENYLACETIC ACID,
2-(4-nitro-3-(trifluoromethyl)phenyl)acetic acid,
ACMC-209aab,
CTK8A9448,
DTXSID20742677,
ANW-17601,
MFCD07779337,
ZINC85471904,
AS-44176,
4-nitro-3-trifluoromethylphenylacetic acid,
TC-106346,
FT-0722473,
Z8305,
K-1532,
Benzeneacetic acid, 4-nitro-3-(trifluoromethyl)-,
C9H6F3NO4,
4-NITRO-3-TRIFLUOROMETHYL-PHENYLACETIC ACID,
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| Complexity | 312 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 249.025g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.145g/mol |
| Monoisotopic Mass | 249.025g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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