2-{bis[4-(dimethylamino)phenyl]methyl}benzene-1-sulfonic acid

• ChemBase ID: 146635
• Molecular Formular: C23H26N2O3S
• Molecular Mass: 410.52914
• Monoisotopic Mass: 410.1664137
• SMILES: CN(C)c1ccc(cc1)C(c1ccc(cc1)N(C)C)c1ccccc1S(=O)(=O)O
• Canonical SMILES: CN(c1ccc(cc1)C(c1ccccc1S(=O)(=O)O)c1ccc(cc1)N(C)C)C
• InChI: InChI=1S/C23H26N2O3S/c1-24(2)19-13-9-17(10-14-19)23(18-11-15-20(16-12-18)25(3)4)21-7-5-6-8-22(21)29(26,27)28/h5-16,23H,1-4H3,(H,26,27,28)
• InChIKey: MCKLFIWDQVFMEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{bis[4-(dimethylamino)phenyl]methyl}benzene-1-sulfonic acid
• IUPAC Traditional name: 2-{bis[4-(dimethylamino)phenyl]methyl}benzenesulfonic acid
• Synonyms: LBB; Leucoberbelin Blue I

Database IDs

• CAS Number: 52748-86-4
• MDL Number: MFCD00217522
• PubChem SID: 24867076; 162240829
• PubChem CID: 413004

CALCULATED PROPERTIES

• Acid pKa: -1.7701968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.356601
• LogD (pH = 7.4): 2.5534732
• Log P: 3.5409484
• Molar Refractivity: 119.9185 cm^3
• Polarizability: 45.483387 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)
• Absorption Wavelength: λmax 253 nm

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Compostion: Dye content, 65%
• Empirical Formula (Hill Notation): C23H26N2O3S

DETAILS

Sigma Aldrich - 432199

Packaging
100, 500 mg in glass bottle