Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™, ≥98% Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Store at -20°C Ships Ice chest + Ice pads Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| ALogP | 2.8 |
|---|
| Pubchem Sid | 504758896 |
|---|---|
| Pubchem Sid Url | https://pubchem.ncbi.nlm.nih.gov/substance/504758896 |
| Canonical Smiles | C1C(COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F |
| IUPAC Name | (6S)-2-nitro-6-[[4-(trifluoromethoxy)phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine |
| InChIKey | ZLHZLMOSPGACSZ-NSHDSACASA-N |
| INCHI | 1S/C14H12F3N3O5/c15-14(16,17)25-10-3-1-9(2-4-10)7-23-11-5-19-6-12(20(21)22)18-13(19)24-8-11/h1-4,6,11H,5,7-8H2/t11-/m0/s1 |
| Isomeric SMILES | C1[C@@H](COC2=NC(=CN21)[N+](=O)[O-])OCC3=CC=C(C=C3)OC(F)(F)F |
| Molecular Weight | 359.26 |
| Reaxy-Rn | 12928355 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12928355&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
Download SDS →Lot-specific quality data. Enter your lot number to retrieve the exact COA.
Look up COA →Full quality attributes and acceptance criteria for this grade.
View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzylethers |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Benzylethers |
| Alternative Parents | Phenoxy compounds Phenol ethers Nitroimidazoles Nitroaromatic compounds Alkyl aryl ethers N-substituted imidazoles Imidolactams Heteroaromatic compounds Trihalomethanes Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Dialkyl ethers Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Alkyl fluorides Organopnictogen compounds |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Benzylether - Phenoxy compound - Nitroaromatic compound - Nitroimidazole - Phenol ether - Alkyl aryl ether - N-substituted imidazole - Imidolactam - Azole - Imidazole - Heteroaromatic compound - Trihalomethane - C-nitro compound - Organic nitro compound - Dialkyl ether - Ether - Oxacycle - Organic oxoazanium - Azacycle - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Halomethane - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic nitrogen compound - Alkyl fluoride - Organic oxide - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as benzylethers. These are aromatic ethers with the general formula ROCR' (R = alkyl, aryl; R'=benzene). |
| External Descriptors | Not available |
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| Solubility | DMSO 72 mg/mL Water <1 mg/mL Ethanol 16 mg/mL |
|---|---|
| Sensitivity | Heat Sensitive |
| Specific Rotation[α] | -46° (C=1,MeOH) |
| Melt Point(°C) | 150 °C |
| Molecular Weight | 359.260 g/mol |
| XLogP3 | 2.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 4 |
| Exact Mass | 359.073 Da |
| Monoisotopic Mass | 359.073 Da |
| Topological Polar Surface Area | 91.300 Ų |
| Heavy Atom Count | 25 |
| Formal Charge | 0 |
| Complexity | 468.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 1 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
Our grade selection guide covers purity, stabilizer status, and application suitability for all variants in our catalog.
View Moligand™ grade guide →