| CAS Number | 1133115-36-2 |
| Catalog Number | AG007SMA(AGN-PC-0WA8C9) |
| Chemical Name | 3-Bromo-N-(4-methoxybenzyl)-2-nitroaniline |
| IUPAC Name | 3-bromo-N-[(4-methoxyphenyl)methyl]-2-nitroaniline |
| InChI | InChI=1S/C14H13BrN2O3/c1-20-11-7-5-10(6-8-11)9-16-13-4-2-3-12(15)14(13)17(18)19/h2-8,16H,9H2,1H3 |
| InChI Key | KAFGHCLAKBJYOB-UHFFFAOYSA-N |
| MDL Number | MFCD11855828 |
| Molecular Formula | C14H13BrN2O3 |
| Molecular Weight | 337.1686 |
| SMILES | COc1ccc(cc1)CNc1cccc(c1[N+](=O)[O-])Br |
| Synonyms | 3-Bromo-N-(4-methoxybenzyl)-2-nitroaniline,
1133115-36-2,
ACMC-2099i0,
CTK4A8206,
DTXSID30675023,
ANW-16582,
MFCD11855828,
ZINC38537489,
AKOS015834144,
RTR-002537,
AJ-96145,
AX8229508,
TR-002537,
ST24022785,
Z7419,
A-4972,
3-bromo-N-[(4-methoxyphenyl)methyl]-2-nitroaniline,
I01-11158,
C14H13BrN2O3,
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| Complexity | 316 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 336.011g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 337.173g/mol |
| Monoisotopic Mass | 336.011g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 67.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.4 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number