| CAS Number | 601513-31-9 |
| Catalog Number | AG003L2G(AGN-PC-0KRNFZ) |
| Chemical Name | 2-(4-Chloro-2-(trifluoromethyl)phenyl)acetic acid |
| IUPAC Name | 2-[4-chloro-2-(trifluoromethyl)phenyl]acetic acid |
| InChI | InChI=1S/C9H6ClF3O2/c10-6-2-1-5(3-8(14)15)7(4-6)9(11,12)13/h1-2,4H,3H2,(H,14,15) |
| InChI Key | UKSTVTZXWKFMHX-UHFFFAOYSA-N |
| MDL Number | MFCD04115842 |
| Molecular Formula | C9H6ClF3O2 |
| Molecular Weight | 238.5909 |
| SMILES | ClC1=CC(=C(C=C1)CC(=O)O)C(F)(F)F |
| Synonyms | 4-Chloro-2-(trifluoromethyl)phenylacetic acid,
601513-31-9,
2-(4-CHLORO-2-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID,
2-[4-chloro-2-(trifluoromethyl)phenyl]acetic Acid,
MFCD04115842,
AC1MLYYY,
SCHEMBL722336,
CTK7J2342,
UKSTVTZXWKFMHX-UHFFFAOYSA-N,
JRD-1316,
ZINC2527765,
SBB098979,
AKOS015956011,
JS-4228,
PC302058,
SC-43295,
RT-009554,
FT-0752973,
(4-Chloro-2-trifluoromethylphenyl)-acetic acid,
[4-chloro-2-(trifluoromethyl)phenyl]acetic acid,
CID3277747,
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| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 238.001g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 238.59g/mol |
| Monoisotopic Mass | 238.001g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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