| CAS Number | 1805190-07-1 |
| Catalog Number | AG00I03K(AGN-PC-0WR7P6) |
| Chemical Name | Methyl 4-bromo-2-fluoro-3-nitrobenzoate |
| IUPAC Name | methyl 4-bromo-2-fluoro-3-nitrobenzoate |
| InChI | InChI=1S/C8H5BrFNO4/c1-15-8(12)4-2-3-5(9)7(6(4)10)11(13)14/h2-3H,1H3 |
| InChI Key | LTYAHOWZDAMGRQ-UHFFFAOYSA-N |
| MDL Number | MFCD28740030 |
| Molecular Formula | C8H5BrFNO4 |
| Molecular Weight | 278.0320 |
| SMILES | O=C(OC)C1=CC=C(Br)C([N+]([O-])=O)=C1F |
| Synonyms | METHYL 4-BROMO-2-FLUORO-3-NITROBENZOATE,
1805190-07-1,
ZINC261493909,
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| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 276.939g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 278.033g/mol |
| Monoisotopic Mass | 276.939g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
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Certificate of Analysis
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