prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate

• ChemBase编号: 98351
• 分子式: C10H5F13O2
• 平均质量: 404.1247416
• 单一同位素质量: 404.00819626
• SMILES: O(CC=C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CCOC(=O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C10H5F13O2/c1-2-3-25-4(24)5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h2H,1,3H2
• InChIKey: DASVACNPTZCVQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• IUPAC传统名: prop-2-en-1-yl 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoate
• 别名: Allyl perfluoroheptanoate

登记号

• MDL号: MFCD00080735
• PubChem SID: 162084789
• PubChem CID: 2735869

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.2893405
• LogD (pH = 7.4): 5.2893405
• Log P: 5.2893405
• 摩尔折射率: 50.9257 cm^3
• 极化性: 19.493805 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: Irritant