| CAS Number | 116228-41-2 |
| Catalog Number | AG000BZ9(AGN-PC-0007WB) |
| Chemical Name | 1H-Pyrazole, 4-bromo-1-[(4-methylphenyl)sulfonyl]- |
| IUPAC Name | 4-bromo-1-(4-methylphenyl)sulfonylpyrazole |
| InChI | InChI=1S/C10H9BrN2O2S/c1-8-2-4-10(5-3-8)16(14,15)13-7-9(11)6-12-13/h2-7H,1H3 |
| InChI Key | XRKOINRPMVFMFN-UHFFFAOYSA-N |
| MDL Number | MFCD06080375 |
| Molecular Formula | C10H9BrN2O2S |
| Molecular Weight | 301.1597 |
| SMILES | O=S(N1N=CC(Br)=C1)(C2=CC=C(C)C=C2)=O |
| Synonyms | 4-bromo-1-tosyl-1H-pyrazole,
116228-41-2,
4-bromo-1H-pyrazol-1-yl(4-methylphenyl)sulfone,
SCHEMBL422433,
CTK4A9690,
DTXSID30554844,
KS-00001CJ0,
MFCD06080375,
ZINC14218487,
AKOS003962844,
AJ-64759,
AK155398,
AX8289957,
ST2405578,
TX-013167,
4-Bromo-1-[(4-methylbenzene)sulfonyl]pyrazole,
1H-Pyrazole, 4-bromo-1-[(4-methylphenyl)sulfonyl]-,
4-Bromo-1-(4-methylbenzene-1-sulfonyl)-1H-pyrazole,
|
| Complexity | 333 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 299.957g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 301.158g/mol |
| Monoisotopic Mass | 299.957g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 60.3A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.5 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
|
6.1
|
|
Hazard statements
|
H301-H311-H331
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501
|
|
UN Code
|
UN 2811
|
Certificate of Analysis
Lot Number