2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

• ChemBase编号: 275285
• 分子式: C11H10F3NO4
• 平均质量: 277.1966096
• 单一同位素质量: 277.05619247
• SMILES: C(COC(=O)Nc1cc2c(OCCO2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)OCC(F)(F)F
• InChI: InChI=1S/C11H10F3NO4/c12-11(13,14)6-19-10(16)15-7-1-2-8-9(5-7)18-4-3-17-8/h1-2,5H,3-4,6H2,(H,15,16)
• InChIKey: GDQOIYHIJXVUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• IUPAC传统名: 2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate
• 别名: 2,2,2-trifluoroethyl N-(2,3-dihydro-1,4-benzodioxin-6-yl)carbamate

登记号

• MDL号: MFCD11099868
• PubChem SID: 164331195
• PubChem CID: 39871561

理论计算性质

• Acid pKa: 13.078706
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.298476
• LogD (pH = 7.4): 2.2984753
• Log P: 2.298476
• 摩尔折射率: 58.9521 cm^3
• 极化性: 21.680716 Å^3
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 103 - 105°C
• 疏水性(logP): 2.381

产品相关信息

• 纯度: 95%