| CAS Number | 1202858-67-0 |
| Catalog Number | AG01FR0B(AGN-PC-3H5PC9) |
| Chemical Name | 2-Bromo-4-methyl-5-nitro-benzoic acid methyl ester |
| IUPAC Name | methyl 2-bromo-4-methyl-5-nitrobenzoate |
| InChI | InChI=1S/C9H8BrNO4/c1-5-3-7(10)6(9(12)15-2)4-8(5)11(13)14/h3-4H,1-2H3 |
| InChI Key | MAXILNCXDUTLSP-UHFFFAOYSA-N |
| MDL Number | MFCD28745250 |
| Molecular Formula | C9H8BrNO4 |
| Molecular Weight | 274.0681 |
| SMILES | BrC1=C(C(=O)OC)C=C(C(=C1)C)[N+](=O)[O-] |
| Synonyms | SCHEMBL1770763,
methyl 2-bromo-4-methyl-5-nitrobenzoate,
1202858-67-0,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.96367g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 274.07g/mol |
| Monoisotopic Mass | 272.96367g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.1Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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