barium(2+) ion bis(4-(phenylamino)benzene-1-sulfonate)

• ChemBase ID: 109658
• Molecular Formular: C24H20BaN2O6S2
• Molecular Mass: 633.8824
• Monoisotopic Mass: 633.98152537
• SMILES: [Ba+2].[O-]S(=O)(=O)c1ccc(Nc2ccccc2)cc1.[O-]S(=O)(=O)c1ccc(Nc2ccccc2)cc1
• Canonical SMILES: [O-]S(=O)(=O)c1ccc(cc1)Nc1ccccc1.[O-]S(=O)(=O)c1ccc(cc1)Nc1ccccc1.[Ba+2]
• InChI: InChI=1S/2C12H11NO3S.Ba/c2*14-17(15,16)12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;/h2*1-9,13H,(H,14,15,16);/q;;+2/p-2
• InChIKey: IVCNVXFNTKXMCA-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion bis(4-(phenylamino)benzene-1-sulfonate)
• IUPAC Traditional name: barium(2+) bis(4-(phenylamino)benzenesulfonate); barium(2+) ion bis(4-(phenylamino)benzenesulfonate)
• Synonyms: BARIUM DIPHENYLAMINESULFONATE; 4-(Phenylamino)benzenesulfonic acid barium salt; Diphenylamine-4-sulfonic acid barium salt; Barium diphenylamine-4-sulfonate; 二苯基胺-4-磺酸钡; 4-(苯氨基)苯磺酸 钡盐; 二苯胺-4-磺酸 钡盐; 二苯胺-4-磺酸钡

Database IDs

• CAS Number: 6211-24-1
• EC Number: 228-278-0
• MDL Number: MFCD00007497
• Beilstein Number: 3795146
• PubChem SID: 24860616; 162088931; 24893816
• PubChem CID: 80342

CALCULATED PROPERTIES

• Acid pKa: -3.1855903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21769214
• LogD (pH = 7.4): 0.21767968
• Log P: 0.9796707
• Molar Refractivity: 64.045 cm^3
• Polarizability: 25.54941 Å^3
• Polar Surface Area: 69.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN1564
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22; R:20/22
• Safety Statements: 28; S:28
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332
• GHS Precautionary statements: P261-P264-P304+P340-P301+P312-P312-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95%
• Grade: for redox titration
• Suitability: in accordance for change
• Linear Formula: (C12H10NO3S)2Ba

DETAILS

MP Biomedicals - 05212078

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D4130

General description
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Packaging
5, 25, 50 g in poly bottle

Sigma Aldrich - 33916

General description
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