1-methyl-2,4-dinitro(2H3)benzene

• ChemBase编号: 135333
• 分子式: C7H6N2O4
• 平均质量: 182.13354
• 单一同位素质量: 182.03275668
• SMILES: c1cc(cc(c1C)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
• InChIKey: RMBFBMJGBANMMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2,4-dinitro(^2H₃)benzene
• IUPAC传统名: 1-methyl-2,4-dinitro(^2H₃)benzene
• 别名: 2,4-二硝基甲苯-3,5,6-d3; 2,4-Dinitrotoluene-3,5,6-d3

登记号

• MDL号: MFCD00142828
• PubChem SID: 162229607
• PubChem CID: 57852660

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3666356
• LogD (pH = 7.4): 2.3666356
• Log P: 2.3666356
• 摩尔折射率: 45.7486 cm^3
• 极化性: 15.996314 Å^3
• 极化表面积: 91.64 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

• 熔点: 67-70 °C(lit.)
• 质量偏移: M+3

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 187.07 by atom % calculation
• Empirical Formula (Hill Notation): C6D3HN2O5

详细说明

Sigma Aldrich - 616486

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.