3-Fluoro-4-(trifluoromethoxy)benzoic Acid - CAS 886498-89-1
Catalog: |
BB039103 |
Product Name: |
3-Fluoro-4-(trifluoromethoxy)benzoic Acid |
CAS: |
886498-89-1 |
Synonyms: |
3-fluoro-4-(trifluoromethoxy)benzoic acid; 3-fluoro-4-(trifluoromethoxy)benzoic acid |
IUPAC Name: | 3-fluoro-4-(trifluoromethoxy)benzoic acid |
Description: | 3-Fluoro-4-(trifluoromethoxy)benzoic Acid (CAS# 886498-89-1) is a derivative of 4-(Trifluoromethoxy)benzoic Acid (T790720) and is used as a reagent in the synthesis of aminoazaheterocyclic carboxamides useful in the treatment of hyperproliferative diseases. |
Molecular Weight: | 224.11 |
Molecular Formula: | C8H4F4O3 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)F)OC(F)(F)F |
InChI: | InChI=1S/C8H4F4O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14) |
InChI Key: | PIBFTHWKVKHHMA-UHFFFAOYSA-N |
Boiling Point: | 238 °C at 760 mmHg |
Density: | 1.529 g/cm3 |
MDL: | MFCD06660202 |
LogP: | 2.42250 |
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-2021059017-A1 | Heterocyclic compound and use thereof | 20190925 |
US-2020262804-A1 | Isotopically-Stabilized Tetronimide Compounds | 20190215 |
TW-202045486-A | Isotopically-stabilized tetronimide compounds | 20190215 |
US-10961211-B2 | Isotopically-stabilized tetronimide compounds | 20190215 |
US-2021094927-A1 | Isotopically-stabilized tetronimide compounds | 20190215 |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 224.00965663 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 224.00965663 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 46.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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