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编号: 143565
• 分子式: C14H7F21O15Zn4
• 平均质量: 1075.6828472
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: ZnTAC24®; Oxo[hexa(trifluoroacetato)]tetrazinc

登记号

• PubChem SID: 162237783
• PubChem CID: 71310988

理论计算性质

• Acid pKa: 12.457192
• 质子受体: 13
• 质子供体: 0
• LogD (pH = 5.5): 10.0044
• LogD (pH = 7.4): 10.004396
• Log P: 10.0044
• 摩尔折射率: 75.2252 cm^3
• 极化性: 47.03035 Å^3
• 极化表面积: 119.99 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: >300 °C
• 闪点: >100 °C; >212 °F

安全信息

• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 德国WGK号: 3
• 危险公开号: 20-35
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310

产品相关信息

• 其他组分: ≤1 molar equivalent trifluoroacetic acid
• Empirical Formula (Hill Notation): C12H6F18O13Zn4

详细说明

Sigma Aldrich - 732184

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