Benzenesulfonic acid - CAS 98-11-3
Catalog: |
BB042113 |
Product Name: |
Benzenesulfonic acid |
CAS: |
98-11-3 |
Synonyms: |
17-120A; Alkylbenzenesulfonate; Benzenemonosulfonic acid; Benzenesulfonic acid (surfactant); Benzensulfonic acid; Besylic acid; BSA; BW 70; Nansa 63B; Phenylsulfonic acid |
Related CAS: | 2089288-60-6 (Deleted CAS) 2756222-54-3 (Deleted CAS) 26158-00-9 (monohydrate)
|
IUPAC Name: | benzenesulfonic acid |
Molecular Weight: | 158.18 |
Molecular Formula: | C6H6O3S |
Canonical SMILES: | C1=CC=C(C=C1)S(=O)(=O)O |
InChI: | InChI=1S/C6H6O3S/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9) |
InChI Key: | SRSXLGNVWSONIS-UHFFFAOYSA-N |
Boiling Point: | 137°C |
Melting Point: | 65°C |
Flash Point: | 113 °C |
Purity: | ≥95% |
Density: | 1.409±0.06 g/cm3 |
Solubility: | Soluble in Water |
Appearance: | Yellow to Light Brown Damp Crystalline Solid or Fused Mass |
Storage: | Store at RT |
MDL: | MFCD00011689 |
LogP: | 2.01410 |
Vapor Pressure: | 0.0000236 [mmHg] |
GHS Hazard Statement: | H290 (45.6%): May be corrosive to metals [Warning Corrosive to Metals] |
Precautionary Statement: | P234, P260, P264, P270, P280, P301+P312, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P330, P363, P390, P404, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2021117911-A1 | Vermicompost production method | 20210129 |
US-2021161927-A1 | Isomorphs of remdesivir and methods for synthesis of same | 20210108 |
US-2021087233-A1 | Deuterated forms of carbetocin and analogs thereof | 20201119 |
US-10981872-B1 | Di(2-aryl hydrozonopropanal) arene derivatives | 20201027 |
US-11000534-B1 | Deuterated derivatives of psilocybin and uses thereof | 20201008 |
PMID | Publication Date | Title | Journal |
31226285 | 20190901 | Molecular dynamics simulations of the interaction of Mouse and Torpedo acetylcholinesterase with covalent inhibitors explain their differential reactivity: Implications for drug design | Chemico-biological interactions |
23093065 | 20121205 | Hydrothermal core-shell carbon nanoparticle films: thinning the shell leads to dramatic pH response | Physical chemistry chemical physics : PCCP |
22407478 | 20121201 | Optimization and validation of organochlorine compounds in adipose tissue by SPE-gas chromatography | Biomedical chromatography : BMC |
22621384 | 20120604 | Solid-state synthesis of molybdenum and tungsten porphyrins and aerial oxidation of coordinated benzenethiolate to benzenesulfonate | Inorganic chemistry |
22517684 | 20120601 | Development of selective estrogen receptor modulator (SERM)-like activity through an indirect mechanism of estrogen receptor antagonism: defining the binding mode of 7-oxabicyclo[2.2.1]hept-5-ene scaffold core ligands | ChemMedChem |
Complexity: | 184 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 158.00376522 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 158.00376522 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 62.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0 |
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