sulfanylbis(2,4,4-trimethylpentyl)-λ5-phosphanethione

• ChemBase ID: 134469
• Molecular Formular: C16H35PS2
• Molecular Mass: 322.552861
• Monoisotopic Mass: 322.19177975
• SMILES: CC(CC(C)(C)C)CP(=S)(CC(C)CC(C)(C)C)S
• Canonical SMILES: CC(CP(=S)(CC(CC(C)(C)C)C)S)CC(C)(C)C
• InChI: InChI=1S/C16H35PS2/c1-13(9-15(3,4)5)11-17(18,19)12-14(2)10-16(6,7)8/h13-14H,9-12H2,1-8H3,(H,18,19)
• InChIKey: YOCZZJWFWDUAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: sulfanylbis(2,4,4-trimethylpentyl)-λ^5-phosphanethione
• IUPAC Traditional name: sulfanylbis(2,4,4-trimethylpentyl)-λ^5-phosphanethione
• Synonyms: Bis(2,4,4-trimethylpentyl)dithiophosphinic acid; Diisooctyldithiophosphinic acid; 双(2,4,4-三甲基戊基)二硫代次膦酸; 二异辛基二硫代次膦酸

Database IDs

• CAS Number: 107667-02-7
• MDL Number: MFCD00216698
• PubChem SID: 162228745; 24863877
• PubChem CID: 163778

CALCULATED PROPERTIES

• Acid pKa: 1.8748792
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.787406
• LogD (pH = 7.4): 4.7848306
• Log P: 6.2066
• Molar Refractivity: 96.8548 cm^3
• Polarizability: 39.995613 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 24 °C; 75.2 °F
• Density: 0.95 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.507

Safety Information

• European Hazard Symbols: Corrosive (C); Highly toxic (T+)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-22-26-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H314-H331-H411
• GHS Precautionary statements: P261-P273-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 3390 6.1/PG 1

Product Information

• Purity: ~85% (T)
• Grade: technical
• Empirical Formula (Hill Notation): C16H35PS2

DETAILS

Sigma Aldrich - 38221

Application
Complexing agent for the extraction of transition metals
Packaging
100 mL in glass bottle