| CAS Number | 1416374-90-7 |
| Catalog Number | AG001GRP(AGN-PC-0WNPMU) |
| Chemical Name | Benzoic acid, 4-bromo-5-chloro-2-nitro-, methyl ester |
| IUPAC Name | methyl 4-bromo-5-chloro-2-nitrobenzoate |
| InChI | InChI=1S/C8H5BrClNO4/c1-15-8(12)4-2-6(10)5(9)3-7(4)11(13)14/h2-3H,1H3 |
| InChI Key | VQBVYXVATUOERO-UHFFFAOYSA-N |
| MDL Number | MFCD21603960 |
| Molecular Formula | C8H5BrClNO4 |
| Molecular Weight | 294.4866 |
| SMILES | O=C(OC)C1=CC(Cl)=C(Br)C=C1[N+]([O-])=O |
| Synonyms | Methyl 4-bromo-5-chloro-2-nitrobenzoate,
1416374-90-7,
2-nitro-4-bromo-5-chlorobenzoic acid methyl ester,
methyl 2-nitro-4-bromo-5-chlorobenzoate,
WT024,
WT321,
MFCD21603960,
ZINC91351934,
AKOS022181484,
AK-61348,
AJ-130635,
V3124,
Q-9498,
Benzoic acid, 4-bromo-5-chloro-2-nitro-, methyl ester,
C8H5BrClNO4,
|
| Complexity | 270 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 292.909g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 294.485g/mol |
| Monoisotopic Mass | 292.909g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 72.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.9 |
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