| CAS Number | 951016-29-8 |
| Catalog Number | AG01FCHO(AGN-PC-0D5DTQ) |
| Chemical Name | Methyl 4-bromo-2-methyl-3-nitrobenzoate |
| IUPAC Name | methyl 4-bromo-2-methyl-3-nitrobenzoate |
| InChI | InChI=1S/C9H8BrNO4/c1-5-6(9(12)15-2)3-4-7(10)8(5)11(13)14/h3-4H,1-2H3 |
| InChI Key | SFOUMZZLBCFDEN-UHFFFAOYSA-N |
| MDL Number | MFCD27975948 |
| Molecular Formula | C9H8BrNO4 |
| Molecular Weight | 274.0681 |
| SMILES | C1(=C(Br)C=CC(C(OC)=O)=C1C)[N+](=O)[O-] |
| Synonyms | methyl 4-bromo-2-methyl-3-nitrobenzoate,
951016-29-8,
SCHEMBL308150,
SFOUMZZLBCFDEN-UHFFFAOYSA-N,
ZINC113537780,
FT-0765975,
4-Bromo-2-methyl-3-nitrobenzoic acid methyl ester,
|
| Complexity | 265 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 272.964g/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 | 272.964g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number