3,7-dinonylnaphthalene-1-sulfonic acid

• ChemBase ID: 137329
• Molecular Formular: C28H44O3S
• Molecular Mass: 460.71216
• Monoisotopic Mass: 460.30111627
• SMILES: CCCCCCCCCc1ccc2cc(cc(c2c1)S(=O)(=O)O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCc1ccc2c(c1)c(cc(c2)CCCCCCCCC)S(=O)(=O)O
• InChI: InChI=1S/C28H44O3S/c1-3-5-7-9-11-13-15-17-24-19-20-26-21-25(18-16-14-12-10-8-6-4-2)23-28(27(26)22-24)32(29,30)31/h19-23H,3-18H2,1-2H3,(H,29,30,31)
• InChIKey: HCAPDVCJYXJCAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dinonylnaphthalene-1-sulfonic acid
• IUPAC Traditional name: 3,7-dinonylnaphthalene-1-sulfonic acid
• Synonyms: DNNSA; Dinonylnaphthalenesulfonic acid solution; 二壬基萘磺酸 溶液

Database IDs

• CAS Number: 25322-17-2
• MDL Number: MFCD00014324
• PubChem SID: 162231592; 24874288
• PubChem CID: 11453974

CALCULATED PROPERTIES

• Acid pKa: -1.3056343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 7.907188
• LogD (pH = 7.4): 7.907172
• Log P: 10.28357
• Molar Refractivity: 136.8291 cm^3
• Polarizability: 55.446247 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: alcohols, glycol ethers, glycols, esters, ketones, aromatic and aliphatic hydrocarbons: soluble; H2O: insoluble
• Boiling Point: 94-99 °C
• Flash Point: -1 °C; 30 °F
• Density: 0.852 g/mL at 25 °C
• Refractive Index: n20/D 1.465

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 2924
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-50/53-65-67
• Safety Statements: 9-16-29-33-60-61-62
• RID/ADR: UN 2924 3/PG 2

Product Information

• Concentration: 50 wt. % in heptane
• Linear Formula: (C9H19)2C10H5SO3H

DETAILS

Sigma Aldrich - 522961

Application
Dopant for conducting polymers hydrophobic acid catalyst for amino cross-linked coatings