1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]zincio}oxy)pent-3-en-2-one dihydrate

• ChemBase编号: 149337
• 分子式: C10H6F12O6Zn
• 平均质量: 515.5118784
• 单一同位素质量: 513.92641855
• SMILES: C(=C(\O[Zn]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F.O.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Zn]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F.O.O
• InChI: InChI=1S/2C5H2F6O2.2H2O.Zn/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h2*1,12H;2*1H2;/q;;;;+2/p-2
• InChIKey: HHDNHEKLDWSJAJ-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]zincio}oxy)pent-3-en-2-one dihydrate
• IUPAC传统名: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]zincio}oxy)pent-3-en-2-one dihydrate
• 别名: 六氟乙酰丙酮锌衍生物; 六氟乙酰丙酮锌 二水合物; Hexafluoroacetylacetone zinc derivative; Zinc hexafluoroacetylacetonate dihydrate

登记号

• CAS号: 16743-33-2
• MDL号: MFCD00150577
• PubChem SID: 162243504; 24866186
• PubChem CID: 56845421

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4422
• LogD (pH = 7.4): 3.4422
• Log P: 3.4422
• 摩尔折射率: 58.2732 cm^3
• 极化性: 23.840134 Å^3
• 极化表面积: 52.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: solid
• 熔点: 155 °C (dec.)(lit.)

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 98%
• 线性分子式: Zn(C5HF6O2)2 · 2H2O

详细说明

Sigma Aldrich - 417858

包装
1 g in glass bottle