3,7,11,15,18,21-hexakis(trifluoromethyl)-2,4,6,8,10,12,14,16,17,19,20,22,23-tridecaoxa-1,5-dizinca-9,13-dizincatetracyclo[7.7.3.35,13.11,5]tricosane; trifluoroacetic acid

• ChemBase ID: 143565
• Molecular Formular: C14H7F21O15Zn4
• Molecular Mass: 1075.6828472
• Monoisotopic Mass: 1069.66153014
• SMILES: C1(O[Zn]2OC(O[Zn]34OC(O[Zn](O1)OC(O[Zn](O3)(OC(O2)C(F)(F)F)OC(O4)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F.C(=O)(C(F)(F)F)O
• Canonical SMILES: FC(C1O[Zn]2OC(O[Zn]34O[Zn](O1)(OC(O[Zn](OC(O2)C(F)(F)F)OC(O4)C(F)(F)F)C(F)(F)F)OC(O3)C(F)(F)F)C(F)(F)F)(F)F.OC(=O)C(F)(F)F
• InChI: InChI=1S/7C2HF3O2.O.4Zn/c7*3-2(4,5)1(6)7;;;;;/h(H,6,7);6*1H;;;;;/q;6*-2;;4*+3
• InChIKey: NOYQMFPDHODIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7,11,15,18,21-hexakis(trifluoromethyl)-2,4,6,8,10,12,14,16,17,19,20,22,23-tridecaoxa-1,5-dizinca-9,13-dizincatetracyclo[7.7.3.3^5,^1^3.1^1,^5]tricosane; trifluoroacetic acid
• IUPAC Traditional name: 3,7,11,15,18,21-hexakis(trifluoromethyl)-2,4,6,8,10,12,14,16,17,19,20,22,23-tridecaoxa-1,5-dizinca-9,13-dizincatetracyclo[7.7.3.3^5,^1^3.1^1,^5]tricosane; trifluoroacetic acid
• Synonyms: ZnTAC24®; Oxo[hexa(trifluoroacetato)]tetrazinc

Database IDs

• PubChem SID: 162237783
• PubChem CID: 71310988

CALCULATED PROPERTIES

• Acid pKa: 12.457192
• H Acceptors: 13
• H Donor: 0
• LogD (pH = 5.5): 10.0044
• LogD (pH = 7.4): 10.004396
• Log P: 10.0044
• Molar Refractivity: 75.2252 cm^3
• Polarizability: 47.03035 Å^3
• Polar Surface Area: 119.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: >300 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• European Hazard Symbols: Corrosive (C)
• German water hazard class: 3
• Risk Statements: 20-35
• 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

Product Information

• Contains: ≤1 molar equivalent trifluoroacetic acid
• Empirical Formula (Hill Notation): C12H6F18O13Zn4

DETAILS

Sigma Aldrich - 732184

Packaging
1, 5 g in glass bottle
Legal Information
Sold in collaboration with Takasago for research purposes only.
ZnTAC24 is a registered trademark of Takasago Intl. Corp.