| CAS Number | 503446-59-1 |
| Catalog Number | AG019S8N(AGN-PC-0AA0OA) |
| Chemical Name | 3-Bromo-4-(chlorosulfonyl)benzoic acid |
| IUPAC Name | 3-bromo-4-chlorosulfonylbenzoic acid |
| InChI | InChI=1S/C7H4BrClO4S/c8-5-3-4(7(10)11)1-2-6(5)14(9,12)13/h1-3H,(H,10,11) |
| InChI Key | GPWHRNMCQJYAAJ-UHFFFAOYSA-N |
| MDL Number | MFCD20502007 |
| Molecular Formula | C7H4BrClO4S |
| Molecular Weight | 299.5263 |
| SMILES | OC(C1=CC(Br)=C(S(Cl)(=O)=O)C=C1)=O |
| Synonyms | 3-bromo-4-(chlorosulfonyl)benzoic acid,
503446-59-1,
CTK1G6933,
DTXSID70712426,
AKOS030589096,
ZINC100503839,
NE16642,
Benzoic acid, 3-bromo-4-(chlorosulfonyl)-,
EN300-92219,
3-bromo-4-chlorosulfonylbenzoic acid,
|
| Complexity | 323 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 297.87g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 299.519g/mol |
| Monoisotopic Mass | 297.87g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 79.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.2 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
|
Hazard Class
|
8
|
|
Hazard statements
|
H318
|
|
Packing Group
|
Ⅲ
|
|
Precautionary statements
|
P280-P305+P351+P338
|
|
UN Code
|
UN 3261
|
Certificate of Analysis
Lot Number