1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one

• ChemBase编号: 9874
• 分子式: C7F14O
• 平均质量: 366.0519448
• 单一同位素质量: 365.9725597
• SMILES: O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: O=C(C(C(F)(F)F)(C(F)(F)F)F)C(C(F)(F)F)(C(F)(F)F)F
• InChI: InChI=1S/C7F14O/c8-2(4(10,11)12,5(13,14)15)1(22)3(9,6(16,17)18)7(19,20)21
• InChIKey: GRVMOMUDALILLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one
• IUPAC传统名: 1,1,1,2,4,5,5,5-octafluoro-2,4-bis(trifluoromethyl)pentan-3-one
• 别名: 双(七氟异丙基)酮; Bis(perfluoroisopropyl)ketone; Bis(perfluoroisopropyl) ketone; 2,4-Bis(trifluoromethyl)octafluoro-3-pentanone; Bis(heptafluoroisopropyl)ketone; Bis(heptafluoroisopropyl)methanone; 2,4-Bis(trifluoromethyl)-1,1,1,2,4,5,5,5-Octafluoropentan-3-one; Bis(perfluoroisopropyl)methanone 97%

登记号

• CAS号: 813-44-5
• EC号: 212-384-9
• MDL号: MFCD00042087
• Beilstein号: 1916532
• PubChem SID: 160973181
• PubChem CID: 69941

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.650181
• LogD (pH = 7.4): 4.650181
• Log P: 4.650181
• 摩尔折射率: 37.4354 cm^3
• 极化性: 14.331392 Å^3
• 极化表面积: 17.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 72-73°C; 72-73°C
• 密度: 1.661

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: X
• 联合国危险货物编号: UN2810
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/22-36/37/38
• 安全公开号: 23-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS危险声明: H331-H302-H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%