| CAS Number | 201933-03-1 |
| Catalog Number | AG0027X5(AGN-PC-01V4FB) |
| Chemical Name | Methyl 3-(acetoxymethyl)-4-nitrobenzoate |
| IUPAC Name | methyl 3-(acetyloxymethyl)-4-nitrobenzoate |
| InChI | InChI=1S/C11H11NO6/c1-7(13)18-6-9-5-8(11(14)17-2)3-4-10(9)12(15)16/h3-5H,6H2,1-2H3 |
| InChI Key | DTOYHEZLUYOUOE-UHFFFAOYSA-N |
| MDL Number | MFCD30489201 |
| Molecular Formula | C11H11NO6 |
| Molecular Weight | 253.2081 |
| SMILES | O=C(OC)C1=CC=C([N+]([O-])=O)C(COC(C)=O)=C1 |
| Synonyms | Methyl 3-(acetoxymethyl)-4-nitrobenzoate,
201933-03-1,
SCHEMBL7086433,
DTOYHEZLUYOUOE-UHFFFAOYSA-N,
MFCD30489201,
AKOS030524109,
methyl 3-acetoxymethyl-4-nitrobenzoate,
ZINC145962087,
methyl 3-acetoxymethyl -4-nitrobenzoate,
AK549975,
DS-19499,
CS-0059771,
Benzoic acid, 3-[(acetyloxy)methyl]-4-nitro-, methyl ester,
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| Complexity | 337 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.059g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.21g/mol |
| Monoisotopic Mass | 253.059g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 98.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number