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

• ChemBase编号: 7776
• 分子式: C12F21N3
• 平均质量: 585.1149672
• 单一同位素质量: 584.97568964
• SMILES: n1c(nc(nc1C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(F)(F)F)(F)F)(c1nc(nc(n1)C(C(C(F)(F)F)(F)F)(F)F)C(C(C(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C12F21N3/c13-4(14,7(19,20)10(25,26)27)1-34-2(5(15,16)8(21,22)11(28,29)30)36-3(35-1)6(17,18)9(23,24)12(31,32)33
• InChIKey: KXQUYHRRCVECPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tris(heptafluoropropyl)-1,3,5-triazine
• IUPAC传统名: tris(heptafluoropropyl)-1,3,5-triazine
• 别名: 2,4,6-三(七氟丙基)-1,3,5-三嗪, 质谱标准.; 2,4,6-三(七氟丙基)-1,3,5-三嗪; 2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine; 2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine, Mass Spec Std.; Tris(heptafluoropropyl)-s-triazine; 2,4,6-Tris(heptafluoropropyl)-1,3,5-triazine

登记号

• CAS号: 915-76-4
• EC号: 213-023-8
• MDL号: MFCD00042438
• Beilstein号: 381010
• PubChem SID: 24889842; 160971083
• PubChem CID: 70185

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 9.205728
• LogD (pH = 7.4): 9.205728
• Log P: 9.205728
• 摩尔折射率: 67.4334 cm^3
• 极化性: 24.693481 Å^3
• 极化表面积: 38.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: ~25 °C
• 沸点: 164-165 °C(lit.); 165°C; 165°C
• 闪点: none°C
• 密度: 1.71; 1.716; 1.716 g/mL at 25 °C(lit.)
• 折射率: 1.3080; 1.3095; n20/D 1.311(lit.)

安全信息

• 保存注意事项: IRRITANT; 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; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H332
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98.0% (GC)
• 级别: analytical standard, for mass spectrometry
• Empirical Formula (Hill Notation): C12F21N3

详细说明

Apollo Scientific Ltd - PC7890

Mass Spectrometry standard

Sigma Aldrich - 93332

Other Notes
用于负离子化学电离质谱的化学质量数标记物1