tris(2-methylpropyl)-λ5-phosphanethione

• ChemBase ID: 152260
• Molecular Formular: C12H27PS
• Molecular Mass: 234.381541
• Monoisotopic Mass: 234.15710849
• SMILES: CC(C)CP(=S)(CC(C)C)CC(C)C
• Canonical SMILES: CC(CP(=S)(CC(C)C)CC(C)C)C
• InChI: InChI=1S/C12H27PS/c1-10(2)7-13(14,8-11(3)4)9-12(5)6/h10-12H,7-9H2,1-6H3
• InChIKey: MXRLZCWBOJMFJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris(2-methylpropyl)-λ^5-phosphanethione
• IUPAC Traditional name: tris(2-methylpropyl)-λ^5-phosphanethione
• Synonyms: TIBPS; Triisobutylphosphine sulfide; 三(2-甲基丙基)硫化膦

Database IDs

• CAS Number: 3982-87-4
• EC Number: 223-621-0
• MDL Number: MFCD00216755
• Beilstein Number: 1762664
• PubChem SID: 162246405; 24889596
• PubChem CID: 99410

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.94333
• LogD (pH = 7.4): 2.94333
• Log P: 2.94333
• Molar Refractivity: 73.4539 cm^3
• Polarizability: 29.533356 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-60 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (CHN)
• Linear Formula: [(CH3)2CHCH2]3PS