2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene

• ChemBase编号: 7279
• 分子式: C7H2ClF3N2O4
• 平均质量: 270.5499896
• 单一同位素质量: 269.96551889
• SMILES: c1(cc(c(c(c1)[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C7H2ClF3N2O4/c8-6-4(7(9,10)11)1-3(12(14)15)2-5(6)13(16)17/h1-2H
• InChIKey: RLXKADBMLQPLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
• IUPAC传统名: 2-chloro-1,5-dinitro-3-(trifluoromethyl)benzene
• 别名: 2-氯-3,5-二硝基三氟甲苯; 2-氯-3.5-二硝基三氟甲苯; 2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene; 2-Chloro-3,5-dinitro-α,α,α-trifluorotoluene; 1-Chloro-2,4-dinitro-6-(trifluoromethyl)benzene; 2-Chloro-α,α,α-trifluoro-3,5-dinitrotoluene; 2-Chloro-1,5-dinitro-3-(trifluoromethyl)benzene; 2-Chloro-3,5-dinitrobenzotrifluoride; 2-Chloro-3,5-dinitrobenzotrifluoride; 2-Chloro-3,5-dinitrobenzotrifluoride 99%

登记号

• CAS号: 392-95-0
• EC号: 206-883-0
• MDL号: MFCD00007076
• Beilstein号: 2061156
• PubChem SID: 24854907; 160970586
• PubChem CID: 67851

理论计算性质

• Acid pKa: 17.879028
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3351073
• LogD (pH = 7.4): 3.3351073
• Log P: 3.3351073
• 摩尔折射率: 49.4775 cm^3
• 极化性: 17.901493 Å^3
• 极化表面积: 86.28 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Solid
• 熔点: 61-64°C; 62-64 °C(lit.); 62-64°C; 62-64°C; 63-65°C

安全信息

• 保存条件: -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Irritant; IRRITANT, IRRITANT-HARMFUL
• RTECS编号: CZ0525750
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN2923
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 20/21/22-34; 36/37/38; R:36
• 安全公开号: 26-36/37/39-45; 26-37/39; S:26
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H331-H302-H312-H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

产品相关信息

• 纯度: 97%; 98%; 98+%; 99%
• 线性分子式: ClC6H2(NO2)2CF3

详细说明

MP Biomedicals - 05222685

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 247995

包装
5 g in glass bottle

Toronto Research Chemicals - C365680

A benzene derivative that increases mutagenic activity in the glutathione transferase mutant (C36).

参考文献

• Hansson, L.O. et al.: Biochem. J., 344, 93 (1999)
• NIlsson, L.O. et al.: Biochim. Biophys. Acta, Prot. Struc. Mol. Enzymol., 1597, 157 (1999)