4-Bromobenzenesulfonic acid monohydrate - CAS 79326-93-5
Catalog: |
BB036329 |
Product Name: |
4-Bromobenzenesulfonic acid monohydrate |
CAS: |
79326-93-5 |
Synonyms: |
Benzenesulfonic acid, 4-bromo-, hydrate (1:1); Benzenesulfonic acid, 4-bromo-, monohydrate |
Related CAS: | 138-36-3 (anhydrous)
|
IUPAC Name: | 4-bromobenzenesulfonic acid;hydrate |
Molecular Weight: | 255.09 |
Molecular Formula: | C6H7BrO4S |
Canonical SMILES: | C1=CC(=CC=C1S(=O)(=O)O)Br.O |
InChI: | InChI=1S/C6H5BrO3S.H2O/c7-5-1-3-6(4-2-5)11(8,9)10;/h1-4H,(H,8,9,10);1H2 |
InChI Key: | JHULXEZFSDUIRI-UHFFFAOYSA-N |
Melting Point: | 90-93°C |
Purity: | ≥95% |
Appearance: | Solid |
Storage: | Store at 2-8°C |
MDL: | MFCD03427177 |
LogP: | 2.77660 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2020244754-A1 | Method and sensor for detection of triacetone triperoxide (tatp), diacetone diperoxide (dadp), hexamethylene triperoxide diamine (hmtd) and hydrogen peroxide | 20190605 |
WO-2019089540-A1 | Hydrophobic arenesulfonate salts | 20171030 |
EP-3703686-A1 | Hydrophobic arenesulfonate salts | 20171030 |
US-2020323986-A1 | Hydrophobic arenesulfonate salts | 20171030 |
WO-2017024968-A1 | Vinyl compounds as fgfr and vegfr inhibitors | 20150807 |
Complexity: | 211 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 2 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 253.92484 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 253.92484 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
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