| CAS Number | 123330-91-6 |
| Catalog Number | AG000KCZ(AGN-PC-02LEH2) |
| Chemical Name | Benzoic acid,3-methoxy-4-nitro-, 1,1-dimethylethyl ester |
| IUPAC Name | tert-butyl 3-methoxy-4-nitrobenzoate |
| InChI | InChI=1S/C12H15NO5/c1-12(2,3)18-11(14)8-5-6-9(13(15)16)10(7-8)17-4/h5-7H,1-4H3 |
| InChI Key | LFDOPLFGPFOCKH-UHFFFAOYSA-N |
| MDL Number | MFCD08703415 |
| Molecular Formula | C12H15NO5 |
| Molecular Weight | 253.2512 |
| SMILES | COc1cc(ccc1[N+](=O)[O-])C(=O)OC(C)(C)C |
| Synonyms | 123330-91-6,
TERT-BUTYL 3-METHOXY-4-NITROBENZOATE,
Benzoic acid,3-methoxy-4-nitro-, 1,1-dimethylethyl ester,
ACMC-20mqie,
CTK4B3459,
DTXSID80600961,
t-Butyl 3-methoxy-4-nitrobenzoate,
MFCD08703415,
ZINC96125941,
AKOS027327232,
SC-59819,
Benzoic acid, 3-methoxy-4-nitro-, 1,1-dimethylethyl ester,
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| Complexity | 317 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 253.095g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 253.254g/mol |
| Monoisotopic Mass | 253.095g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 81.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number