3-Fluoro-4-(trifluoromethyl)phenylacetic Acid - CAS 238754-67-1
Catalog: |
BB018224 |
Product Name: |
3-Fluoro-4-(trifluoromethyl)phenylacetic Acid |
CAS: |
238754-67-1 |
Synonyms: |
2-[3-fluoro-4-(trifluoromethyl)phenyl]acetic acid; 2-[3-fluoro-4-(trifluoromethyl)phenyl]acetic acid |
IUPAC Name: | 2-[3-fluoro-4-(trifluoromethyl)phenyl]acetic acid |
Description: | 3-Fluoro-4-(trifluoromethyl)phenylacetic Acid (CAS# 238754-67-1) is a useful research chemical. |
Molecular Weight: | 222.14 |
Molecular Formula: | C9H6F4O2 |
Canonical SMILES: | C1=CC(=C(C=C1CC(=O)O)F)C(F)(F)F |
InChI: | InChI=1S/C9H6F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-3H,4H2,(H,14,15) |
InChI Key: | ZFOWDXKJQNNLMW-UHFFFAOYSA-N |
Boiling Point: | 266.6 °C at 760 mmHg |
Density: | 1.436 g/cm3 |
Appearance: | White crystalline |
MDL: | MFCD00236345 |
LogP: | 2.47160 |
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 |
Publication Number | Title | Priority Date |
WO-2020203609-A1 | Use of t-type calcium channel blocker for treating pruritus | 20190329 |
WO-2020203610-A1 | Use of t-type calcium channel blocker for treating rheumatoid arthritis | 20190329 |
WO-2020017569-A1 | T-type calcium channel blocker | 20180717 |
EP-3825303-A1 | T-type calcium channel blocker | 20180717 |
US-10654834-B2 | Non-systemic TGR5 agonists | 20160701 |
Complexity: | 239 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 222.03039208 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 222.03039208 |
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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