| CAS Number | 5378-76-7 |
| Catalog Number | AG01EAC0(AGN-PC-073MX3) |
| Chemical Name | 3-Methyl-5-nitrobenzene-1,2-diol |
| IUPAC Name | 3-methyl-5-nitrobenzene-1,2-diol |
| InChI | InChI=1S/C7H7NO4/c1-4-2-5(8(11)12)3-6(9)7(4)10/h2-3,9-10H,1H3 |
| InChI Key | VZDSEMYVKHLPLX-UHFFFAOYSA-N |
| MDL Number | MFCD22415332 |
| Molecular Formula | C7H7NO4 |
| Molecular Weight | 169.1348 |
| SMILES | Cc1cc(cc(O)c1O)[N+](=O)[O-] |
| Synonyms | 3-methyl-5-nitrocatechol,
3-methyl-5-nitrobenzene-1,2-diol,
5378-76-7,
SCHEMBL69972,
CHEMBL40943,
1,2-Benzenediol, 3-methyl-5-nitro-,
Q-9098,
68906-21-8,
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| Complexity | 179 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 169.038g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 169.136g/mol |
| Monoisotopic Mass | 169.038g/mol |
| Rotatable Bond Count | 0 |
| Topological Polar Surface Area | 86.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
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Certificate of Analysis
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