methyltris(2-methylpropyl)phosphanium 4-methylbenzene-1-sulfonate

• ChemBase ID: 134590
• Molecular Formular: C20H37O3PS
• Molecular Mass: 388.544741
• Monoisotopic Mass: 388.22010267
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC(C)C[P+](C)(CC(C)C)CC(C)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].CC(C[P+](CC(C)C)(CC(C)C)C)C
• InChI: InChI=1S/C13H30P.C7H8O3S/c1-11(2)8-14(7,9-12(3)4)10-13(5)6;1-6-2-4-7(5-3-6)11(8,9)10/h11-13H,8-10H2,1-7H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: SNXTZFCNWIVLKZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: methyltris(2-methylpropyl)phosphanium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: methyltris(2-methylpropyl)phosphanium tosylate
• Synonyms: Methyltriisobutylphosphonium tosylate; Triisobutylmethylphosphonium tosylate; 甲基三异丁基膦甲苯磺酸盐; 三异丁基甲基膦甲苯磺酸盐

Database IDs

• CAS Number: 344774-05-6
• MDL Number: MFCD04117693
• PubChem SID: 24889309; 162228866
• PubChem CID: 16218739

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.1132708
• LogD (pH = 7.4): 4.1132708
• Log P: 4.1132708
• Molar Refractivity: 68.7766 cm^3
• Polarizability: 27.807953 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.075 g/mL at 20 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• 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: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: ≥95.0% (31P-NMR)
• Linear Formula: [(CH3)2CHCH2]3P(CH3)CH3C6H4SO3