| CAS Number | 90004-97-0 |
| Catalog Number | AG00IFYC(AGN-PC-0NCIFE) |
| Chemical Name | 1-(3-Bromo-2-hydroxy-5-nitro-phenyl)-ethanone |
| IUPAC Name | 1-(3-bromo-2-hydroxy-5-nitrophenyl)ethanone |
| InChI | InChI=1S/C8H6BrNO4/c1-4(11)6-2-5(10(13)14)3-7(9)8(6)12/h2-3,12H,1H3 |
| InChI Key | NUPQONVDLVCQBU-UHFFFAOYSA-N |
| MDL Number | MFCD13192637 |
| Molecular Formula | C8H6BrNO4 |
| Molecular Weight | 260.0415 |
| SMILES | CC(C1=C(O)C(Br)=CC([N+]([O-])=O)=C1)=O |
| Synonyms | 1-(3-bromo-2-hydroxy-5-nitrophenyl)ethanone,
90004-97-0,
SCHEMBL11805139,
Ethanone, 1-(3-bromo-2-hydroxy-5-nitrophenyl)-,
CID10901350,
1-(3-bromo-2-hydroxy-5-nitro-phenyl)ethanone,
|
| Complexity | 252 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 258.948g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 260.043g/mol |
| Monoisotopic Mass | 258.948g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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Certificate of Analysis
Lot Number