4-dodecylbenzene-1-sulfonic acid

• ChemBase ID: 112275
• Molecular Formular: C18H30O3S
• Molecular Mass: 326.494
• Monoisotopic Mass: 326.19156582
• SMILES: CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
• Canonical SMILES: CCCCCCCCCCCCc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C18H30O3S/c1-2-3-4-5-6-7-8-9-10-11-12-17-13-15-18(16-14-17)22(19,20)21/h13-16H,2-12H2,1H3,(H,19,20,21)
• InChIKey: KWXICGTUELOLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-dodecylbenzene-1-sulfonic acid
• IUPAC Traditional name: dodecylbenzenesulfonic acid
• Synonyms: DODECYLBENZENE SULFONIC ACID TECHNICAL GRADE; Dodecylbenzenesulfonic acid solution; 4-Dodecylbenzenesulfonic acid; n-Dodecylbenzenesulfonic acid; 十二烷基苯磺酸 溶液; 4-十二烷基苯磺酸

Database IDs

• CAS Number: 121-65-3; 27176-87-0
• EC Number: 248-289-4; 204-489-3
• MDL Number: MFCD00066677
• Beilstein Number: 2217653
• PubChem SID: 162097541; 24874287; 24867715
• PubChem CID: 8485

CALCULATED PROPERTIES

• Acid pKa: -1.8357934
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.181435
• LogD (pH = 7.4): 4.1814303
• Log P: 6.5578294
• Molar Refractivity: 92.3327 cm^3
• Polarizability: 36.91406 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: water, alcohols, glycol ethers, glycols, esters, ketones, aromatic and aliphatic hydrocarbons: soluble
• Melting Point: -10°C; 10°C
• Boiling Point: 204.5°C; 315°C; 82 °C
• Flash Point: 29 °C; 85 °F
• Density: 0.992 g/mL at 25 °C; 1.06 g/ml; 1.06 g/mL at 20 °C(lit.); 1.200
• Refractive Index: 1.4790; n20/D 1.479

Safety Information

• RTECS: DB6600000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 2586; 2924; UN2586
• German water hazard class: 2
• Hazard Class: 3; 8
• Packing Group: 3; III
• Risk Statements: 10-22-34; 22-34; 34; R:22-34
• Safety Statements: 16-26-36/37/39-45; 20-23-26-36/37/39-45-60; 26-36/37/39-45; S:26-27/28-36/37/39-46-64
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H302
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2586 8/PG 3; UN 2924 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; 96%
• Concentration: 70 wt. % in isopropanol
• Grade: TECHNICAL
• Description: anionic
• Impurities: ≤2% H2SO4
• Linear Formula: C12H25C6H4SO3H
• Empirical Formula (Hill Notation): C18H30O3S

DETAILS

MP Biomedicals - 05223258

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 44198

Packaging
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 522953

Packaging
500 mL in glass bottle
Application
Dopant for conducting polymers strong acid catalyst for amino cross-linked coatings