8-nitro-1,2,3,5,6,7-hexahydro-s-indacen-1-one

• ChemBase编号: 175530
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c1(c2c(cc3c1CCC3)CCC2=O)[N+](=O)[O-]
• Canonical SMILES: O=C1CCc2c1c([N+](=O)[O-])c1c(c2)CCC1
• InChI: InChI=1S/C12H11NO3/c14-10-5-4-8-6-7-2-1-3-9(7)12(11(8)10)13(15)16/h6H,1-5H2
• InChIKey: MKAURAAKBUQECD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-nitro-1,2,3,5,6,7-hexahydro-s-indacen-1-one
• IUPAC传统名: 8-nitro-3,5,6,7-tetrahydro-2H-s-indacen-1-one
• 别名: 3,5,6,7-Tetrahydro-8-nitro-s-indacen-1(2H)-one; 4-Nitro-3,5,6,7-tetrahydro-2H-S-indacen-1-one, Technical Grade ≥85%

登记号

• CAS号: 620592-45-2
• PubChem SID: 164231440
• PubChem CID: 11769904

理论计算性质

• Acid pKa: 14.979425
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7842257
• LogD (pH = 7.4): 2.7842257
• Log P: 2.7842257
• 摩尔折射率: 59.9316 cm^3
• 极化性: 21.709003 Å^3
• 极化表面积: 62.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane
• 外观: White Solid
• 熔点: 90-94°C

详细说明

Toronto Research Chemicals - N565125

A useful synthetic intermediate.Contains the analogous 8-nitro compound.