| CAS Number | 82760-42-7 |
| Catalog Number | AG004TQY(AGN-PC-0KNXRB) |
| Chemical Name | Ethyl 4-amino-3-bromo-5-nitrobenzoate |
| EC Number | 280-022-7 |
| IUPAC Name | ethyl 4-amino-3-bromo-5-nitrobenzoate |
| InChI | InChI=1S/C9H9BrN2O4/c1-2-16-9(13)5-3-6(10)8(11)7(4-5)12(14)15/h3-4H,2,11H2,1H3 |
| InChI Key | QANVLXVFIRTXFG-UHFFFAOYSA-N |
| MDL Number | MFCD00044014 |
| Molecular Formula | C9H9BrN2O4 |
| Molecular Weight | 289.0828 |
| SMILES | O=C(OCC)C1=CC([N+]([O-])=O)=C(N)C(Br)=C1 |
| Synonyms | Ethyl 4-amino-3-bromo-5-nitrobenzoate,
82760-42-7,
EINECS 280-022-7,
AC1MI7MK,
SCHEMBL5218836,
CTK5F0031,
QANVLXVFIRTXFG-UHFFFAOYSA-N,
KM2137,
MFCD00044014,
ZINC33607125,
CJ-18084,
CS-0029773,
V7894,
4-Amino-3-bromo-5-nitrobenzoic acid ethyl ester,
C9H9BrN2O4,
C9-H9-Br-N2-O4,
CID3019079,
|
| Complexity | 281 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 287.975g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 289.085g/mol |
| Monoisotopic Mass | 287.975g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 98.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number