tris(pentafluoroethyl)-1,3,5-triazine

• ChemBase编号: 7774
• 分子式: C9F15N3
• 平均质量: 435.092448
• 单一同位素质量: 434.98527032
• SMILES: n1c(C(F)(F)C(F)(F)F)nc(C(C(F)(F)F)(F)F)nc1C(C(F)(F)F)(F)F
• Canonical SMILES: FC(C(F)(F)F)(c1nc(nc(n1)C(C(F)(F)F)(F)F)C(C(F)(F)F)(F)F)F
• InChI: InChI=1S/C9F15N3/c10-4(11,7(16,17)18)1-25-2(5(12,13)8(19,20)21)27-3(26-1)6(14,15)9(22,23)24
• InChIKey: MQBPAXAOMVELQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(pentafluoroethyl)-1,3,5-triazine
• IUPAC传统名: tris(pentafluoroethyl)-1,3,5-triazine
• 别名: 2,4,6-三(五氟乙基)均三嗪; Tris(pentafluoroethyl)-1,3,5-triazine; Tris(pentafluoroethyl)-s-triazine; 2,4,6-Tris(pentafluoroethyl)-1,3,5-triazine

登记号

• CAS号: 858-46-8
• EC号: 212-724-6
• MDL号: MFCD00042437
• Beilstein号: 371291
• PubChem SID: 24889870; 160971081
• PubChem CID: 70072

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.9144087
• LogD (pH = 7.4): 6.9144087
• Log P: 6.9144087
• 摩尔折射率: 53.4294 cm^3
• 极化性: 18.955322 Å^3
• 极化表面积: 38.67 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

• 沸点: 121-122°C; 122°C
• 密度: 1.65; 1.665 g/mL at 20 °C(lit.)
• 折射率: 1.3131; 1.3155; n20/D 1.312

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20
• 安全公开号: 23-24/25
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H332
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (NMR)
• 级别: analytical standard, for mass spectrometry
• Empirical Formula (Hill Notation): C9F15N3

详细说明

Apollo Scientific Ltd - PC7900

Mass Spectrometry standard

Sigma Aldrich - 93383

Other Notes
用于负离子化学电离质谱的分子量标准参考物1