{4-nitro-2-[(1,2,3,4,5,6-13C6)phenoxy]phenyl}(phenyl)methanone

• ChemBase编号: 176501
• 分子式: C19H13NO4
• 平均质量: 325.26674903
• 单一同位素质量: 325.10458693
• SMILES: c1(ccccc1)C(=O)c1c(cc(cc1)[N+](=O)[O-])O[13c]1[13cH][13cH][13cH][13cH][13cH]1
• Canonical SMILES: O=C(c1ccc(cc1O[13c]1[13cH][13cH][13cH][13cH][13cH]1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C19H13NO4/c21-19(14-7-3-1-4-8-14)17-12-11-15(20(22)23)13-18(17)24-16-9-5-2-6-10-16/h1-13H/i2+1,5+1,6+1,9+1,10+1,16+1
• InChIKey: QXRROUXILAFNBG-VSXUSETJSA-N

名称和登记号

名称

• IUPAC标准名: {4-nitro-2-[(1,2,3,4,5,6-^1^3C₆)phenoxy]phenyl}(phenyl)methanone
• IUPAC传统名: {4-nitro-2-[(1,2,3,4,5,6-^1^3C₆)phenoxy]phenyl}(phenyl)methanone
• 别名: [2-Phenoxy-4-nitrophenyl]phenyl-methanone-13C6; 2-Phenoxy-4-nitro-benzophenone-13C6

登记号

• PubChem SID: 164232411
• PubChem CID: 71751591

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.8728704
• LogD (pH = 7.4): 4.8728704
• Log P: 4.8728704
• 摩尔折射率: 90.199 cm^3
• 极化性: 34.15887 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Ethyl Acetate
• 外观: Pale Yellow Solid

详细说明

Toronto Research Chemicals - P318802

Reagent used to make labelled Catechol.