| CAS Number | 731018-69-2 |
| Catalog Number | AG005CIB(AGN-PC-09RYNT) |
| Chemical Name | 4-Bromo-1-methanesulfonyl-2-(trifluoromethoxy)benzene |
| IUPAC Name | 4-bromo-1-methylsulfonyl-2-(trifluoromethoxy)benzene |
| InChI | InChI=1S/C8H6BrF3O3S/c1-16(13,14)7-3-2-5(9)4-6(7)15-8(10,11)12/h2-4H,1H3 |
| InChI Key | BTIZYKDXEHWPSN-UHFFFAOYSA-N |
| MDL Number | MFCD15527445 |
| Molecular Formula | C8H6BrF3O3S |
| Molecular Weight | 319.0956 |
| SMILES | CS(=O)(=O)C1=CC=C(Br)C=C1OC(F)(F)F |
| Synonyms | 4-Bromo-1-methanesulfonyl-2-(trifluoromethoxy)benzene,
731018-69-2,
ACMC-209oph,
SCHEMBL2653076,
CTK8B2247,
DTXSID80697376,
BTIZYKDXEHWPSN-UHFFFAOYSA-N,
ANW-36291,
MFCD15527445,
ZINC85483092,
AKOS024438800,
AS-38950,
TC-125036,
CS-0083353,
V7519,
3-(Trifluoromethoxy)-4-(methylsulfonyl)bromobenzene,
4-Bromo-1-methanesulfonyl-2-trifluoromethoxy-benzene,
4-Bromo-1-(methanesulfonyl)-2-(trifluoromethoxy)benzene,
4-BROMO-1-(METHYLSULFONYL)-2-(TRIFLUOROMETHOXY)BENZENE,
C8H6BrF3O3S,
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| Complexity | 335 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 317.917g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 319.092g/mol |
| Monoisotopic Mass | 317.917g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 51.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number