| CAS Number | 123330-86-9 |
| Catalog Number | AG000KD0(AGN-PC-02LEH1) |
| Chemical Name | tert-butyl 3 hydroxy-4-nitrobenzoate |
| IUPAC Name | tert-butyl 3-hydroxy-4-nitrobenzoate |
| InChI | InChI=1S/C11H13NO5/c1-11(2,3)17-10(14)7-4-5-8(12(15)16)9(13)6-7/h4-6,13H,1-3H3 |
| InChI Key | NFALFMMBSPRIRF-UHFFFAOYSA-N |
| MDL Number | MFCD08703419 |
| Molecular Formula | C11H13NO5 |
| Molecular Weight | 239.2246 |
| SMILES | O=C(c1ccc(c(c1)O)[N+](=O)[O-])OC(C)(C)C |
| Synonyms | 123330-86-9,
tert-Butyl 3-hydroxy-4-nitrobenzoate,
TERT-BUTYL 3 HYDROXY-4-NITROBENZOATE,
Benzoic acid,3-hydroxy-4-nitro-, 1,1-dimethylethyl ester,
ACMC-20mqid,
CTK4B3458,
DTXSID20600960,
MFCD08703419,
ZINC96125946,
SC-59824,
Benzoic acid, 3-hydroxy-4-nitro-, 1,1-dimethylethyl ester,
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| Complexity | 304 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 239.079g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 239.227g/mol |
| Monoisotopic Mass | 239.079g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 92.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number