4-(trifluoromethyl)aniline

• ChemBase编号: 8814
• 分子式: C7H6F3N
• 平均质量: 161.1244496
• 单一同位素质量: 161.04523386
• SMILES: FC(F)(F)c1ccc(cc1)N
• Canonical SMILES: FC(c1ccc(cc1)N)(F)F
• InChI: InChI=1S/C7H6F3N/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4H,11H2
• InChIKey: ODGIMMLDVSWADK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(trifluoromethyl)aniline
• IUPAC传统名: P-trifluoromethylaniline
• 别名: 4-三氟甲基苯胺; α,α,α-三氟对甲苯胺; 4-氨基三氟甲苯; 4-(三氟甲基)苯胺; 4-Aminobenzotrifluoride; 4-(Trifluoromethyl)aniline; alpha,alpha,alpha-Trifluoro-p-toluidine; 4-Aminobenzotrifluoride 97%; 4-(Trifluoromethyl)benzenamine; 4-Amino-α,α,α-benzotrifluoride; NSC 10337; p-(Trifluoromethyl)aniline; p-Amino-α,α,α-trifluorotoluene; p-Aminobenzotrifluoride; p-Trifluoromethylphenylamine; 4-(trifluoromethyl)aniline; p-AMINOBENZOTRIFLUORIDE; α,α,α-Trifluoro-p-toluidine; 4-Aminobenzotrifluoride; 4-(Trifluoromethyl)aniline

登记号

• CAS号: 455-14-1
• EC号: 207-236-5
• MDL号: MFCD00064396
• Beilstein号: 1564853
• PubChem SID: 24853465; 160972121; 24846004
• PubChem CID: 9964

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.0168116
• LogD (pH = 7.4): 2.0221004
• Log P: 2.0221684
• 摩尔折射率: 36.7321 cm^3
• 极化性: 12.660215 Å^3
• 极化表面积: 26.02 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: DMSO; Methanol
• 外观: Light Orange Oil
• 熔点: 200 - 202°C; 3-8 °C; 3-8°C; 5-8°C; 7-9°C
• 沸点: 118°C/60mm; 82-84°C/12mm; 83 °C/12 mmHg(lit.); 83°C/12mm
• 闪点: 188.6 °F; 86°C; 86°C(186°F); 87 °C
• 密度: 1.283; 1.283 g/mL at 25 °C(lit.); 1.292
• 折射率: 1.484; 1.4840; n20/D 1.483; n20/D 1.483(lit.)
• 疏水性(logP): 2.288

安全信息

• 保存条件: Refrigerator, Under Inert Atmosphere
• 保存注意事项: IRRITANT, TOXIC; Toxic/Irritant/Moisture Sensitive/Store under Argon
• RTECS编号: XU9260000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 有毒(Toxic) (T)
• 联合国危险货物编号: 2810; UN2810
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 25-36-50/53; 25-36-68-50/53
• 安全公开号: 26-36/37-45-60-61; 26-45-60-61
• TSCA收录: true; 是
• GHS危险品标识: GHS06; GHS08; GHS09
• GHS警示词: Danger
• GHS危险声明: H301-H319-H341-H400-H410-H227; H301-H319-H410
• GHS警示性声明: P273-P301 + P310-P305 + P351 + P338-P501; P280H-P305+P351+P338-P302+P352-P309-P310-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 3

产品相关信息

• 纯度: ≥97.0% (GC); 95%; 97%; 98%; 98+%; 99%
• 级别: technical
• 线性分子式: CF3C6H4NH2

详细说明

MP Biomedicals - 05213391

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC1040

Precursor to 2-(4-aminophenyl)-substituted tetrahydropyrimidines & imidazolines

Sigma Aldrich - 224936

Application
合成结构单元。1,2
包装
1, 10, 25 g in glass bottle

Sigma Aldrich - 07071

Caution
储存时可能变浑浊

Toronto Research Chemicals - T791050

4-Substituted aniline derivatives exert special hematotoxicity on the red blood cells and induce leukocytosis.

参考文献

• Weber, W., et al.: Pharmacol. Rev., 37, 25 (1985)
• Hein, D., et al.: Carcinogenesis, 14, 1633 (1985)
• Payton, M., et al.: Microbiology, 147, 1137 (1985)
• Mushtaq, A., et al.: J. Biol. Chem., 277, 12175 (1985)
• As with 2-(Trifluoromethyl)aniline, A15072, the CF₃ group promotes ionization of the amino group under basic conditions. Sodamide in liquid ammonia gives 4-aminobenzonitrile: Chem. Pharm. Bull., 23, 636 (1975).
• Similarly, the CF₃ group is activated towards nucleophiles. For use in the synthesis of 2-(4-aminophenyl)-substituted imidazolines and tetrahydropyrimidines, see: J. Heterocycl. Chem., 27, 803 (1990).