3-oxo-3-{[tris({[3-(prop-2-enoyloxy)propanoyl]oxy})zirconio]oxy}propyl prop-2-enoate

• ChemBase ID: 141249
• Molecular Formular: C24H28O16Zr
• Molecular Mass: 663.69352
• Monoisotopic Mass: 662.04243882
• SMILES: C=CC(=O)OCCC(=O)O[Zr](OC(=O)CCOC(=O)C=C)(OC(=O)CCOC(=O)C=C)OC(=O)CCOC(=O)C=C
• Canonical SMILES: C=CC(=O)OCCC(=O)O[Zr](OC(=O)CCOC(=O)C=C)(OC(=O)CCOC(=O)C=C)OC(=O)CCOC(=O)C=C
• InChI: InChI=1S/4C6H8O4.Zr/c4*1-2-6(9)10-4-3-5(7)8;/h4*2H,1,3-4H2,(H,7,8);/q;;;;+4/p-4
• InChIKey: XQEXAYLRUODZQC-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-{[tris({[3-(prop-2-enoyloxy)propanoyl]oxy})zirconio]oxy}propyl prop-2-enoate
• IUPAC Traditional name: 3-oxo-3-{[tris({[3-(prop-2-enoyloxy)propanoyl]oxy})zirconio]oxy}propyl prop-2-enoate
• Synonyms: Zirconium carboxyethyl acrylate; 羧乙基丙烯酸锆

Database IDs

• CAS Number: 123633-53-4
• MDL Number: MFCD10566999
• PubChem SID: 162235484
• PubChem CID: 71310591

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.6024
• LogD (pH = 7.4): 4.6024
• Log P: 4.6024
• Molar Refractivity: 127.6676 cm^3
• Polarizability: 55.566185 Å^3
• Polar Surface Area: 210.4 Å^2
• Rotatable Bonds: 28
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 100-121 °C
• Flash Point: 15 °C; 59 °F
• Density: 1.101 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 11-37/38-41-67
• Safety Statements: 16-26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H318-H335 + H336
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Concentration: 60% (n-propanol)
• Contains: 500 ppm methyl hydroquinone as inhibitor
• Linear Formula: Zr(CH2CHCO2CH2CH2CO2)4

DETAILS

Sigma Aldrich - 686247

Application
Please see product no. 686204 for additional application and usage information (Aldrich Technical Bulletin AL-238)
Zirconium-containing multifunctional acrylate useful for producing cured, transparent films with high refractive indices.
Packaging
100 g in glass bottle