2-fluoro-5-(trifluoromethyl)aniline

• ChemBase编号: 6905
• 分子式: C7H5F4N
• 平均质量: 179.1149128
• 单一同位素质量: 179.03581205
• SMILES: C(c1cc(c(cc1)F)N)(F)(F)F
• Canonical SMILES: Fc1ccc(cc1N)C(F)(F)F
• InChI: InChI=1S/C7H5F4N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
• InChIKey: DRKWGMXFFCPZLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-5-(trifluoromethyl)aniline
• IUPAC传统名: 2-fluoro-5-(trifluoromethyl)aniline
• 别名: 3-氨基-4-氟三氟甲苯; 3-氨基-4-氟三氟甲苯; 4-氟-3-氨基三氟甲苯; 2-氟-5-三氟甲基苯胺; 2-Fluoro-5-(Trifluoromethyl)aniline; 3-Amino-4-fluorobenzotrifluoride; α,α,α,6-Tetrafluoro-m-toluidine; 3-Amino-4-fluorobenzotrifluoride; α,α,α,6-Tetrafluoro-m-toluidine; 2-Fluoro-5-(trifluoromethyl)aniline; 2-Fluoro-5-(trifluoromethyl)aniline; 3-Amino-4-fluorobenzotrifluoride 97%

登记号

• CAS号: 535-52-4
• MDL号: MFCD00007653
• Beilstein号: 1950800
• PubChem SID: 24856864; 160970212
• PubChem CID: 136349

理论计算性质

• Acid pKa: 18.385174
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.1648376
• LogD (pH = 7.4): 2.1648698
• Log P: 2.1648703
• 摩尔折射率: 36.9485 cm^3
• 极化性: 12.584559 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

• 沸点: 155 °C(lit.); 210°C; 79-81°C/20mm; 81°C/20mm
• 闪点: 158 °F; 70 °C; 70°C; 70°C(158°F)
• 密度: 1.378; 1.378 g/mL at 25 °C(lit.)
• 折射率: 1.4610; n20/D 1.461(lit.)
• 疏水性(logP): 2.449

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 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): III
• 危险公开号: 20/21/22-36/37/38; 20/21/22-36/38
• 安全公开号: 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H315-H319-H332-H335; H311-H302-H332-H315-H319-H227
• GHS警示性声明: P261-P280-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95%; 97%
• 线性分子式: FC6H3(CF3)NH2

详细说明

MP Biomedicals - 05202438

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 285056

包装
5 g in glass bottle