tert-butyl[tris(pyrrolidin-1-yl)-λ5-phosphanylidene]amine

• ChemBase ID: 152536
• Molecular Formular: C16H33N4P
• Molecular Mass: 312.433781
• Monoisotopic Mass: 312.24428371
• SMILES: CC(C)(C)N=P(N1CCCC1)(N1CCCC1)N1CCCC1
• Canonical SMILES: CC(N=P(N1CCCC1)(N1CCCC1)N1CCCC1)(C)C
• InChI: InChI=1S/C16H33N4P/c1-16(2,3)17-21(18-10-4-5-11-18,19-12-6-7-13-19)20-14-8-9-15-20/h4-15H2,1-3H3
• InChIKey: PVNUIRUAPVSSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[tris(pyrrolidin-1-yl)-λ^5-phosphanylidene]amine
• IUPAC Traditional name: tert-butyl[tris(pyrrolidin-1-yl)-λ^5-phosphanylidene]amine
• Synonyms: BTPP; tert-Butylimino-tri(pyrrolidino)phosphorane; Phosphazene base P1-t-Bu-tris(tetramethylene); 叔丁基亚氨基-三(吡咯烷)膦; 磷腈配体 P1-叔丁基三(四亚甲基)

Database IDs

• CAS Number: 161118-67-8
• MDL Number: MFCD00214188
• Beilstein Number: 9100965
• PubChem SID: 162246681; 24887459
• PubChem CID: 3856267

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1048731
• LogD (pH = 7.4): 1.1050125
• Log P: 1.1050143
• Molar Refractivity: 92.0207 cm^3
• Polarizability: 36.529644 Å^3
• Polar Surface Area: 22.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -24 °C(lit.)
• Boiling Point: 119-122 °C/0.1 mmHg(lit.)
• Density: 1.022 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.509

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3267
• 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 3267 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (NT)
• Empirical Formula (Hill Notation): C16H33N4P

DETAILS

Sigma Aldrich - 79432

Other Notes
This phosphazene base is 1.4 pK units more basic than the hexamethyl analogue (Fluka 79408)1,2; Compare also with the analogue BEMP (Fluka 20025)
Packaging
5, 25 mL in glass bottle
Application
Phosphazene Bases: a Family of Extremely Strong, Non-Ionic, Non-Charged Nitrogen-Bases