| CAS Number | 100487-81-8 |
| Catalog Number | AG0095PS(AGN-PC-0NKU2D) |
| Chemical Name | 1,3-Dimethyl 2-(4-bromo-2-nitrophenyl)propanedioate |
| IUPAC Name | dimethyl 2-(4-bromo-2-nitrophenyl)propanedioate |
| InChI | InChI=1S/C11H10BrNO6/c1-18-10(14)9(11(15)19-2)7-4-3-6(12)5-8(7)13(16)17/h3-5,9H,1-2H3 |
| InChI Key | NJAONFWUEGWOPG-UHFFFAOYSA-N |
| MDL Number | MFCD19288740 |
| Molecular Formula | C11H10BrNO6 |
| Molecular Weight | 332.1042 |
| SMILES | [Br]C1(=CC([N+](=O)[O-])=C(C(C(=O)OC)C(=O)OC)C=C1) |
| Synonyms | 1,3-dimethyl 2-(4-bromo-2-nitrophenyl)propanedioate,
100487-81-8,
dimethyl 2-(4-bromo-2-nitrophenyl)malonate,
SCHEMBL395221,
KS-00001XZN,
NJAONFWUEGWOPG-UHFFFAOYSA-N,
MFCD19288740,
ZINC34734363,
AKOS022193625,
dimethyl 4-bromo-2-nitrophenylmalonate,
dimethyl 2-(4-bromo-2-nitrophenyl)-malonate,
5W-0035,
2-(4-bromo-2-nitrophenyl)malonic acid dimethyl ester,
2-(4-Bromo-2-nitro-phenyl)-malonic acid dimethyl ester,
Propanedioic acid, (4-bromo-2-nitrophenyl)-, dimethyl ester,
|
| Complexity | 353 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 330.969g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 332.106g/mol |
| Monoisotopic Mass | 330.969g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 98.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number