dicyanoazanide; trihexyl(tetradecyl)phosphanium

• ChemBase ID: 139352
• Molecular Formular: C34H68N3P
• Molecular Mass: 549.897581
• Monoisotopic Mass: 549.51508582
• SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.C(#N)[N-]C#N
• Canonical SMILES: CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#C[N-]C#N
• InChI: InChI=1S/C32H68P.C2N3/c1-5-9-13-17-18-19-20-21-22-23-24-28-32-33(29-25-14-10-6-2,30-26-15-11-7-3)31-27-16-12-8-4;3-1-5-2-4/h5-32H2,1-4H3;/q+1;-1
• InChIKey: DOMOOBQQQGXLGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dicyanoazanide; trihexyl(tetradecyl)phosphanium
• IUPAC Traditional name: dicyanoazanide; trihexyl(tetradecyl)phosphanium
• Synonyms: Tetradecyltrihexylphosphonium dicyanamide; Trihexyltetradecylphosphonium dicyanamide; 十四烷基三己基膦二氰胺; 三己基（十四烷基）膦二氰胺

Database IDs

• CAS Number: 701921-71-3
• MDL Number: MFCD04117699
• PubChem SID: 24880390; 162233600
• PubChem CID: 16217238

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 12.685278
• LogD (pH = 7.4): 12.685278
• Log P: 12.685278
• Molar Refractivity: 156.7036 cm^3
• Polarizability: 62.90004 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 0.90 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%
• Linear Formula: [CH3(CH2)5]3P[N(CN)2](CH2)13CH3

DETAILS

Sigma Aldrich - 56776

Caution
may become slightly turbid on storage
Packaging
5, 50 g in poly bottle