4-fluoro-1-nitro-2-(trifluoromethyl)benzene

• ChemBase编号: 7240
• 分子式: C7H3F4NO2
• 平均质量: 209.0978328
• 单一同位素质量: 209.00999122
• SMILES: c1(ccc(c(c1)C(F)(F)F)[N+](=O)[O-])F
• Canonical SMILES: Fc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3F4NO2/c8-4-1-2-6(12(13)14)5(3-4)7(9,10)11/h1-3H
• InChIKey: WMQOSURXFLBTPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-1-nitro-2-(trifluoromethyl)benzene
• IUPAC传统名: 4-fluoro-1-nitro-2-(trifluoromethyl)benzene
• 别名: 2-硝基-5-氟三氟甲苯; 5-氟-2-硝基三氟甲苯; 5-氟-2硝基三氟甲苯; 2-Nitro-α,α,α,5-tetrafluorotoluene; 5-Fluoro-2-nitrobenzotrifluoride; 4-Fluoro-1-nitro-2-(trifluoromethyl)benzene; α,α,α,5-Tetrafluoro-2-nitrotoluene; 1-Fluoro-3-trifluoromethyl-4-nitrobenzene; 4-Fluoro-6-(trifluoromethyl)nitrobenzene; 4-Nitro-3-(trifluoromethyl)fluorobenzene; 5-Fluoro-2-nitro(trifluoromethyl)benzene; NSC 10304; 5-Fluoro-2-nitrobenzotrifluoride; 4-Fluoro-2-(trifluoromethyl)nitrobenzene; 2-Nitro-5,alpha,alpha,alpha-tetrafluorotoluene; 5-Fluoro-2-nitrobenzotrifluoride 99%; 4-fluoro-1-nitro-2-(trifluoromethyl)benzene

登记号

• CAS号: 393-09-9
• MDL号: MFCD00039741
• Beilstein号: 3304470
• PubChem SID: 160970547; 24862585
• PubChem CID: 223094

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9337804
• LogD (pH = 7.4): 2.9337804
• Log P: 2.9337804
• 摩尔折射率: 38.5686 cm^3
• 极化性: 13.609036 Å^3
• 极化表面积: 43.14 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

• 溶解度: Chloroform; Methanol
• 外观: Pale Yellow Oil
• 熔点: 22-24°C; 23 - 25°C; 23 °C(lit.); 23°C
• 沸点: 198-199 °C(lit.); 198-199°C; 87-88°C/2mm
• 闪点: 192.2 °F; 88°C; 88°C(190°F); 89 °C
• 密度: 1.497; 1.497 g/mL at 25 °C(lit.)
• 折射率: 1.46; 1.4600; n20/D 1.46(lit.)
• 疏水性(logP): 2.911

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1325; UN2811
• 德国WGK号: 3
• 联合国危险货物等级: 4.1; 6.1
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 20/21/22-36/38; 36/37/38
• 安全公开号: 26-28-36/37; 26-36/37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H311-H302-H332-H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P280H-P305+P351+P338-P302+P352-P309-P310
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1325 4.1/PG 2

产品相关信息

• 纯度: 95%; 97%; 98%; 98+%; 99%
• 线性分子式: FC6H3(NO2)CF3

详细说明

MP Biomedicals - 05215262

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 365831

包装
5 g in glass bottle

Toronto Research Chemicals - F594600

A tri-substitiuted benzene derivative used in the preparation of androgen receptor modulators and other pharmaceutical compounds.

参考文献

• Trump, R.P. et al.: J. Comb. Chem., 9, 107 (2007)