4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid - CAS 340736-76-7
Catalog: |
BB021956 |
Product Name: |
4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid |
CAS: |
340736-76-7 |
Synonyms: |
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid; 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid |
IUPAC Name: | 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid |
Description: | 4-[5-(Trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoic acid (CAS# 340736-76-7) is an intermediate in the synthesis of small molecule inhibitors of HIV-1 gp41. |
Molecular Weight: | 258.15 |
Molecular Formula: | C10H5F3N2O3 |
Canonical SMILES: | C1=CC(=CC=C1C2=NOC(=N2)C(F)(F)F)C(=O)O |
InChI: | InChI=1S/C10H5F3N2O3/c11-10(12,13)9-14-7(15-18-9)5-1-3-6(4-2-5)8(16)17/h1-4H,(H,16,17) |
InChI Key: | WJQLFPSEXHEXRM-UHFFFAOYSA-N |
Boiling Point: | 345.625 °C at 760 mmHg |
Density: | 1.519 g/cm3 |
LogP: | 2.45360 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021160470-A1 | Preparation of aromatic carbonyl compounds by catalytic oxidation with molecular oxygen | 20200213 |
WO-2021110498-A1 | Preparation of substituted aromatic carboxamides | 20191205 |
TW-201940470-A | Novel heterocyclic compounds | 20180309 |
WO-2019171234-A1 | Heterocyclic compounds as fungicides | 20180309 |
WO-2019171234-A9 | Heterocyclic compounds as fungicides | 20180309 |
PMID | Publication Date | Title | Journal |
19053778 | 20081225 | Design, synthesis, and biological evaluation of N-carboxyphenylpyrrole derivatives as potent HIV fusion inhibitors targeting gp41 | Journal of medicinal chemistry |
Complexity: | 316 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 258.02522651 |
Formal Charge: | 0 |
Heavy Atom Count: | 18 |
Hydrogen Bond Acceptor Count: | 8 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 258.02522651 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 76.2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.2 |
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