2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethan-1-one

• ChemBase编号: 93154
• 分子式: C8H9F3N2O2
• 平均质量: 222.1644696
• 单一同位素质量: 222.0616122
• SMILES: N1(C(=O)C(F)(F)F)CCC(CC1)N=C=O
• Canonical SMILES: O=C=NC1CCN(CC1)C(=O)C(F)(F)F
• InChI: InChI=1S/C8H9F3N2O2/c9-8(10,11)7(15)13-3-1-6(2-4-13)12-5-14/h6H,1-4H2
• InChIKey: ORDNMLVALJVJIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethan-1-one
• IUPAC传统名: 2,2,2-trifluoro-1-(4-isocyanatopiperidin-1-yl)ethanone
• 别名: 4-Isocyanato-1-(trifluoroacetyl)piperidine; 1-(4-Isocyanatopiperidin-1-yl)-2,2,2-trifluoroethan-1-one; 1-(Trifluoroacetyl)piperidin-4-yl isocyanate

登记号

• CAS号: 493036-44-5
• MDL号: MFCD03424490
• PubChem SID: 162079839
• PubChem CID: 2778967

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.34340957
• LogD (pH = 7.4): 0.34340957
• Log P: 0.34340957
• 摩尔折射率: 44.0707 cm^3
• 极化性: 16.185345 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 97-99°C/0.5mm

安全信息

• 保存注意事项: Toxic/Irritant/Lachrymatory/Moisture Sensitive/Keep Cold