2,5-dichlorobenzene-1-sulfonic acid dihydrate

• ChemBase ID: 296063
• Molecular Formular: C6H8Cl2O5S
• Molecular Mass: 263.09572
• Monoisotopic Mass: 261.94694972
• SMILES: c1cc(c(cc1Cl)S(=O)(=O)O)Cl.O.O
• Canonical SMILES: Clc1ccc(c(c1)S(=O)(=O)O)Cl.O.O
• InChI: InChI=1S/C6H4Cl2O3S.2H2O/c7-4-1-2-5(8)6(3-4)12(9,10)11;;/h1-3H,(H,9,10,11);2*1H2
• InChIKey: VPJICTWHRNQYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichlorobenzene-1-sulfonic acid dihydrate
• IUPAC Traditional name: 2,5-dichlorobenzenesulfonic acid dihydrate
• Synonyms: 2,5-Dichlorobenzenesulfonic acid dihydrate; 2,5-二氯苯磺酸 二水合物

Database IDs

• CAS Number: 38484-94-5
• EC Number: 201-829-2
• MDL Number: MFCD08271971
• PubChem SID: 180681594
• PubChem CID: 21114734

CALCULATED PROPERTIES

• Acid pKa: -3.3388464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.014156759
• LogD (pH = 7.4): -0.014156906
• Log P: 2.362242
• Molar Refractivity: 46.2901 cm^3
• Polarizability: 18.908543 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-102°C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN2585
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 97%