| CAS Number | 39628-94-9 |
| Catalog Number | AG00CNJG(AGN-PC-0RKDLP) |
| Chemical Name | p-Nitrobenzyl mesylate |
| IUPAC Name | (4-nitrophenyl)methyl methanesulfonate |
| InChI | InChI=1S/C8H9NO5S/c1-15(12,13)14-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3 |
| InChI Key | QZIYKAFPHRTIAI-UHFFFAOYSA-N |
| MDL Number | MFCD25963099 |
| Molecular Formula | C8H9NO5S |
| Molecular Weight | 231.2258 |
| SMILES | CS(=O)(OCC1=CC=C([N+]([O-])=O)C=C1)=O |
| Synonyms | 4-nitrobenzyl methanesulfonate,
p-nitrobenzyl mesylate,
39628-94-9,
4-nitrobenzyl mesylate,
SCHEMBL1827937,
QZIYKAFPHRTIAI-UHFFFAOYSA-N,
Methanesulfonic acid 4-nitrobenzyl ester,
|
| Complexity | 307 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 231.020144g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 231.23g/mol |
| Monoisotopic Mass | 231.020144g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 97.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number