tert-butyl[tris(dimethylamino)-λ5-phosphanylidene]amine

• ChemBase ID: 138000
• Molecular Formular: C10H27N4P
• Molecular Mass: 234.321941
• Monoisotopic Mass: 234.19733351
• SMILES: CC(C)(C)N=P(N(C)C)(N(C)C)N(C)C
• Canonical SMILES: CN(P(=NC(C)(C)C)(N(C)C)N(C)C)C
• InChI: InChI=1S/C10H27N4P/c1-10(2,3)11-15(12(4)5,13(6)7)14(8)9/h1-9H3
• InChIKey: YRNOSHBJMBLOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl[tris(dimethylamino)-λ^5-phosphanylidene]amine
• IUPAC Traditional name: tert-butyl[tris(dimethylamino)-λ^5-phosphanylidene]amine
• Synonyms: Phosphazene base P1-t-Bu; tert-Butylimino-tris(dimethylamino)phosphorane; tert-Butylimino-tris(dimethylamino)phosphorane; N′-tert-Butyl-N,N,N′,N′,N″,N″-hexamethylphosphorimidic triamide; Phosphazene base P1-t-Bu; 膦腈配体 P1-叔丁基; 叔丁基亚氨基-三(二甲氨基)正膦; N′-叔丁基-N,N,N′,N′,N″,N″-六甲基亚氨代磷酸三酰胺; 叔丁基亚氨基-三(二甲氨基)正膦; 磷腈配体 P1-叔丁基

Database IDs

• CAS Number: 81675-81-2
• MDL Number: MFCD00145111
• Beilstein Number: 4178783
• PubChem SID: 162232259; 24868176; 24887451
• PubChem CID: 4195269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.112541735
• LogD (pH = 7.4): -0.1123801
• Log P: -0.112378046
• Molar Refractivity: 69.3977 cm^3
• Polarizability: 27.664623 Å^3
• Polar Surface Area: 22.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 175 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.921 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.462(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 45-46-34
• Safety Statements: 53-26-36/37/39-45
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H340-H350
• GHS Precautionary statements: P201-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 2735 8/PG 2

Product Information

• Purity: ≥97.0% (GC); 98%
• Linear Formula: [(CH3)2N]3P=NC(CH3)3
• Empirical Formula (Hill Notation): C10H27N4P

DETAILS

Sigma Aldrich - 79408

Other Notes
Sterically hindered, neutral nitrogen base with similar basicity as BEMP (Fluka 20025)1; Base for dehydrating carbamate anions to isocyanates with POCl3 or P4O102
Packaging
5, 25 mL in glass bottle
Application
Phosphazene Bases: a Family of Extremely Strong, Non-Ionic, Non-Charged Nitrogen-Bases