| CAS Number | 99769-28-5 |
| Catalog Number | AG004X83(AGN-PC-0WNOCV) |
| Chemical Name | 1-Bromo-4-methanesulfonyl-2-methylbenzene |
| IUPAC Name | 1-bromo-2-methyl-4-methylsulfonylbenzene |
| InChI | InChI=1S/C8H9BrO2S/c1-6-5-7(12(2,10)11)3-4-8(6)9/h3-5H,1-2H3 |
| InChI Key | PGHRWRDJUMHHHX-UHFFFAOYSA-N |
| MDL Number | MFCD22549330 |
| Molecular Formula | C8H9BrO2S |
| Molecular Weight | 249.1249 |
| SMILES | CC1=CC(=CC=C1Br)S(C)(=O)=O |
| Synonyms | 99769-28-5,
1-Bromo-4-methanesulfonyl-2-methylbenzene,
1-bromo-2-methyl-4-(methylsulfonyl)benzene,
ACMC-209se1,
SCHEMBL394533,
CTK8B2807,
DTXSID60731606,
PGHRWRDJUMHHHX-UHFFFAOYSA-N,
ANW-41063,
KM3517,
ZINC85483745,
AKOS025295973,
FCH2280089,
AK175207,
TC-129808,
1-Bromo-4-(methanesulfonyl)-2-methylbenzene,
V9939,
Benzene, 1-bromo-2-methyl-4-(methylsulfonyl)-,
C8H9BrO2S,
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| Complexity | 242 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 247.951g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 249.122g/mol |
| Monoisotopic Mass | 247.951g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 42.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number