7,7-bis({2-[bis(2-hydroxyethyl)amino]ethoxy})-3,11-bis(2-hydroxyethyl)-6,8-dioxa-3,11-diaza-7-zirconatridecane-1,13-diol

• ChemBase ID: 138680
• Molecular Formular: C24H56N4O12Zr
• Molecular Mass: 683.94504
• Monoisotopic Mass: 682.29417725
• SMILES: C(CO)N(CCO)CCO[Zr](OCCN(CCO)CCO)(OCCN(CCO)CCO)OCCN(CCO)CCO
• Canonical SMILES: OCCN(CCO)CCO[Zr](OCCN(CCO)CCO)(OCCN(CCO)CCO)OCCN(CCO)CCO
• InChI: InChI=1S/4C6H14NO3.Zr/c4*8-4-1-7(2-5-9)3-6-10;/h4*8-9H,1-6H2;/q4*-1;+4
• InChIKey: ZHYKLLIOAFYKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,7-bis({2-[bis(2-hydroxyethyl)amino]ethoxy})-3,11-bis(2-hydroxyethyl)-6,8-dioxa-3,11-diaza-7-zirconatridecane-1,13-diol
• IUPAC Traditional name: 7,7-bis({2-[bis(2-hydroxyethyl)amino]ethoxy})-3,11-bis(2-hydroxyethyl)-6,8-dioxa-3,11-diaza-7-zirconatridecane-1,13-diol
• Synonyms: TYZOR® TEAZ organic zirconate; Tetrakis(triethanolaminato)zirconium(IV); TYZOR® TEAZ 有机锆酸盐; 四(三乙醇胺)锆(IV)

Database IDs

• CAS Number: 101033-44-7
• EC Number: 309-811-7
• MDL Number: MFCD02093686
• PubChem SID: 162232931
• PubChem CID: 113588

CALCULATED PROPERTIES

• Acid pKa: 14.990921
• H Acceptors: 16
• H Donor: 8
• LogD (pH = 5.5): -11.412601
• LogD (pH = 7.4): -5.8753757
• Log P: -5.2616
• Molar Refractivity: 150.6024 cm^3
• Polarizability: 63.848907 Å^3
• Polar Surface Area: 211.72 Å^2
• Rotatable Bonds: 32
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C
• Density: 1.43 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.525(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Linear Formula: [(HOCH2CH2)2NCH2CH2O]4Zr

DETAILS

Sigma Aldrich - 515833

Legal Information
TYZOR is a registered trademark of E. I. du Pont de Nemours and Company