diethyl[tris(diethylamino)zirconio]amine

• ChemBase ID: 145676
• Molecular Formular: C16H40N4Zr
• Molecular Mass: 379.7396
• Monoisotopic Mass: 378.2300013
• SMILES: CCN(CC)[Zr](N(CC)CC)(N(CC)CC)N(CC)CC
• Canonical SMILES: CCN([Zr](N(CC)CC)(N(CC)CC)N(CC)CC)CC
• InChI: InChI=1S/4C4H10N.Zr/c4*1-3-5-4-2;/h4*3-4H2,1-2H3;/q4*-1;+4
• InChIKey: GOVWJRDDHRBJRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diethyl[tris(diethylamino)zirconio]amine
• IUPAC Traditional name: diethyl[tris(diethylamino)zirconio]amine
• Synonyms: Tetrakis(diethylamido)zirconium(IV); 四(乙氨基)锆

Database IDs

• CAS Number: 13801-49-5
• MDL Number: MFCD00015649
• PubChem SID: 24868763; 162239880
• PubChem CID: 139603

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0192628
• LogD (pH = 7.4): -1.5693262
• Log P: 1.8928
• Molar Refractivity: 93.5624 cm^3
• Polarizability: 40.931072 Å^3
• Polar Surface Area: 12.96 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 128 °C/0.05 mmHg(lit.)
• Flash Point: 12 °C; 53.6 °F
• Density: 1.026 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.51(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3398
• German water hazard class: 3
• Hazard Class: 4.3
• Packing Group: 2
• Risk Statements: 11-14-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H261-H315-H319-H335
• GHS Precautionary statements: P210-P231 + P232-P261-P305 + P351 + P338-P422
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3398 4.3/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.99% trace metals basis
• Grade: electronic grade
• Linear Formula: [(C2H5)2N]4Zr

DETAILS

Sigma Aldrich - 453153

General description
Atomic number of base material: 40 Zirconium
Packaging
5 mL in ampule