Benzenesulfonic acid monohydrate

Base Information

• Chemical Name: Benzenesulfonic acid monohydrate
• CAS No.: 26158-00-9
• Deprecated CAS: 25551-07-9,31472-80-7,790998-17-3
• Molecular Formula: C6H6 O3 S . H2 O
• Molecular Weight: 176.193
• European Community (EC) Number: 677-163-5
• DSSTox Substance ID: DTXSID70575831
• Mol file: 26158-00-9.mol

Synonyms:Benzenesulfonic acid monohydrate;26158-00-9;benzenesulfonic acid hydrate;Benzenesulfonic acid, hydrate (1:1);benzenesulfonic acid;hydrate;Benzenesulfonic acid, monohydrate;Sulfophenol;Caswell No. 650;UNII-4OOD0LGW0Q;4OOD0LGW0Q;Hydroxybenzenesulphonic acid;Hydroxy benzenesulfonic acid;Phenolsulfonic acid, liquid;benzene sulfonic acid hydrate;SCHEMBL338461;Bezenesulfonic acid monohydrate;benzenesulfonic acid mono hydrate;HSDB 5818;Benzenesulfonicacid,hydrate(2:3);DTXSID70575831;HYDROXYBENZENESULFONIC ACID;Benzenesulfonic acid--water (1/1);EINECS 215-587-0;MFCD00149976;UN1803;AKOS015855254;Benzenesulfonic acid monohydrate, 97%;CS-W016014;EPA Pesticide Chemical Code 064102;AS-14645;D77990;A901646;J-016287;Phenolsulfonic acid, liquid [UN1803] [Corrosive];F0001-0868

Chemical Property of Benzenesulfonic acid monohydrate

Chemical Property:

• Melting Point: 42-49 °C(lit.)
• Flash Point: 53 °C
• PSA: 71.98000
• LogP: 1.94980
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: transparency
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 176.01432991
• Heavy Atom Count: 11
• Complexity: 184

Purity/Quality:

98% ^*data from raw suppliers

Benzenesulfonic Acid Monohydrate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: C
• Statements: 20/21/22-34-22
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)S(=O)(=O)O.O
• Uses: Benzenesulfonic Acid Monohydrate is used in the synthesis of HER2/EFGR dual inhibitors in the treatment of cancers and displaying potency towards anti-tumor activity. Benzenesulfonic acid monohydrate (PhSO3H. H2O) can be used as: A catalyst to synthesize α,β-unsaturated amides via Pd-catalyzed selective aminocarbonylation of styrenes with nitroarenes. A reactant to prepare amino acid benzyl ester salts for the study of gelation in nonpolar solvents. A catalyst for the conversion of oxydipropionitrile (nitrile) to di-n-propyl-oxydipropionate (ester).

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