| CAS Number | 1064662-53-8 |
| Catalog Number | AG00HATC(AGN-PC-0WG4DD) |
| Chemical Name | 2-[[4-NITRO-2-(PHENYLMETHOXY)PHENOXY]METHYL]OXIRANE |
| IUPAC Name | 2-[(4-nitro-2-phenylmethoxyphenoxy)methyl]oxirane |
| InChI | InChI=1S/C16H15NO5/c18-17(19)13-6-7-15(22-11-14-10-20-14)16(8-13)21-9-12-4-2-1-3-5-12/h1-8,14H,9-11H2 |
| InChI Key | JQPUUZRWDVLPNO-UHFFFAOYSA-N |
| MDL Number | MFCD15144533 |
| Molecular Formula | C16H15NO5 |
| Molecular Weight | 301.2940 |
| SMILES | [O-][N+](=O)c1ccc(OCC2CO2)c(OCc2ccccc2)c1 |
| Synonyms | 2-[[4-NITRO-2-(PHENYLMETHOXY)PHENOXY]METHYL]OXIRANE,
1064662-53-8,
2-((2-(benzyloxy)-4-nitrophenoxy)methyl)oxirane,
SCHEMBL3038257,
MFCD15144533,
AKOS030628415,
CS-0036543,
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| Complexity | 366 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 301.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.298g/mol |
| Monoisotopic Mass | 301.095g/mol |
| Rotatable Bond Count | 6 |
| Topological Polar Surface Area | 76.8A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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Certificate of Analysis
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