4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]scandio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one

• ChemBase编号: 149729
• 分子式: C15H3F18O6Sc
• 平均质量: 666.1078876
• 单一同位素质量: 665.92013268
• SMILES: C(=C(\O[Sc](O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Sc](O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/3C5H2F6O2.Sc/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3/p-3
• InChIKey: DWCYUTXXZMNFLG-UHFFFAOYSA-K

名称和登记号

名称

• IUPAC标准名: 4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]scandio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
• IUPAC传统名: 4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]scandio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
• 别名: 六氟乙酰基丙酮酸钪; Scandium(III) hexafluoroacetylacetonate

登记号

• CAS号: 18990-42-6
• MDL号: MFCD00070432
• PubChem SID: 162243891; 24878560
• PubChem CID: 71311425

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 6.2883
• LogD (pH = 7.4): 6.2883
• Log P: 6.2883
• 摩尔折射率: 87.4098 cm^3
• 极化性: 33.174877 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 93-96 °C

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

• 线性分子式: Sc(C5HF6O2)3

详细说明

Sigma Aldrich - 541818

包装
1 g in glass bottle