| CAS Number | 1186518-98-8 |
| Catalog Number | AG003J2H(AGN-PC-0A8P2T) |
| Chemical Name | 3-Bromo-5-(methylsulfonyl)benzoic Acid |
| IUPAC Name | 3-bromo-5-methylsulfonylbenzoic acid |
| InChI | InChI=1S/C8H7BrO4S/c1-14(12,13)7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11) |
| InChI Key | SGQDIUIVEWBSEB-UHFFFAOYSA-N |
| MDL Number | MFCD24107191 |
| Molecular Formula | C8H7BrO4S |
| Molecular Weight | 279.1078 |
| SMILES | S(=O)(=O)(C)c1cc(C(=O)O)cc(Br)c1 |
| Synonyms | 3-Bromo-5-(methylsulfonyl)benzoic Acid,
1186518-98-8,
3-bromo-5-methylsulfonylbenzoic acid,
SCHEMBL1495747,
KS-00000CYJ,
SGQDIUIVEWBSEB-UHFFFAOYSA-N,
MFCD24107191,
3-bromo-5-methanesulfonylbenzoic acid,
3-Bromo-5-(methylsulfonyl)benzoicAcid,
AKOS020006854,
ZINC116347742,
TRA-0204882,
CS-11809,
SY030773,
FT-0741081,
MFCD24107191 (95%),
|
| Complexity | 319 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 277.925g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 279.104g/mol |
| Monoisotopic Mass | 277.925g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.4 |
GHS Hazard and Precautionary Statements
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Hazard Class
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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Precautionary statements
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P261-P280-P301+P312-P302+P352-P305+P351+P338
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UN Code
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Certificate of Analysis
Lot Number