| CAS Number | 1805469-84-4 |
| Catalog Number | AG00222R(AGN-PC-0BLDOZ) |
| Chemical Name | Benzene, 1-bromo-2-methoxy-4-methyl-3-nitro- |
| IUPAC Name | 1-bromo-2-methoxy-4-methyl-3-nitrobenzene |
| InChI | InChI=1S/C8H8BrNO3/c1-5-3-4-6(9)8(13-2)7(5)10(11)12/h3-4H,1-2H3 |
| InChI Key | ACAOIEWKLJOSPX-UHFFFAOYSA-N |
| MDL Number | MFCD28745058 |
| Molecular Formula | C8H8BrNO3 |
| Molecular Weight | 246.0580 |
| SMILES | BrC1=C(C(=C(C=C1)C)[N+](=O)[O-])OC |
| Synonyms | 1-bromo-2-methoxy-4-methyl-3-nitrobenzene,
1805469-84-4,
6-bromo-3-methyl-2-nitroanisole,
WT1553,
ZINC199601252,
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| Complexity | 194 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 244.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 246.06g/mol |
| Monoisotopic Mass | 244.969g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 55A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.8 |
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Certificate of Analysis
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