bis[3,5-bis(trifluoromethyl)phenyl]methanone

• ChemBase编号: 99341
• 分子式: C17H6F12O
• 平均质量: 454.2097784
• 单一同位素质量: 454.02270345
• SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C17H6F12O/c18-14(19,20)9-1-7(2-10(5-9)15(21,22)23)13(30)8-3-11(16(24,25)26)6-12(4-8)17(27,28)29/h1-6H
• InChIKey: GATWMPGNBWPCIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: bis[3,5-bis(trifluoromethyl)phenyl]methanone
• IUPAC传统名: bis[3,5-bis(trifluoromethyl)phenyl]methanone
• 别名: 3,3',5,5'-四(三氟甲基)苯甲酮; Bis[3,5-bis(trifluoromethyl)phenyl]methanone; 3,3',5,5'-Tetrakis(trifluoromethyl)benzophenone 97%; 3,3',5,5'-Tetrakis(trifluoromethyl)benzophenone

登记号

• CAS号: 175136-66-0
• MDL号: MFCD00042474
• PubChem SID: 162085614
• PubChem CID: 519439

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 6.9439926
• LogD (pH = 7.4): 6.9439926
• Log P: 6.9439926
• 摩尔折射率: 80.5283 cm^3
• 极化性: 27.835278 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: false

分子性质

理化性质

• 熔点: 139-140°C; 139-140°C

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: 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: 98%