4-(Trifluoromethyl)phenylacetic acid - CAS 32857-62-8
Catalog: |
BB021440 |
Product Name: |
4-(Trifluoromethyl)phenylacetic acid |
CAS: |
32857-62-8 |
Synonyms: |
2-[4-(trifluoromethyl)phenyl]acetic acid |
IUPAC Name: | 2-[4-(trifluoromethyl)phenyl]acetic acid |
Description: | 4-(Trifluoromethyl)phenylacetic acid (CAS# 32857-62-8) is an intermediate used to synthesize PPARγ/δ dual agonists via solid-Phase parallel synthesis. It was also used to prepare heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists. |
Molecular Weight: | 204.15 |
Molecular Formula: | C9H7F3O2 |
Canonical SMILES: | C1=CC(=CC=C1CC(=O)O)C(F)(F)F |
InChI: | InChI=1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14) |
InChI Key: | HNORVZDAANCHAY-UHFFFAOYSA-N |
Boiling Point: | 263.1 ℃ at 760 mmHg |
Purity: | 98 % |
Density: | 1.357 g/cm3 |
Appearance: | White to very pale yellow crystals or |
MDL: | MFCD00004352 |
LogP: | 2.33250 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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Complexity: | 205 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 204.03981395 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.03981395 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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