1-[2-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase编号: 8615
• 分子式: C10H7F3N2
• 平均质量: 212.1711896
• 单一同位素质量: 212.05613289
• SMILES: n1(c2c(cccc2)C(F)(F)F)cncc1
• Canonical SMILES: FC(c1ccccc1n1cncc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-3-1-2-4-9(8)15-6-5-14-7-15/h1-7H
• InChIKey: WZBWBNCQUTXYEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[2-(trifluoromethyl)phenyl]imidazole
• 别名: 1-(2-三氟甲基苯基)咪唑; 1-[2-(Trifluoromethyl)phenyl]-1H-imidazole 98%; TRIM; 1-[2-(Trifluoromethyl)phenyl]imidazole; 1-(2-Trifluoromethylphenyl)imidazole; 1-(2-Trifluoromethylphenyl)imidazole

登记号

• CAS号: 25371-96-4
• EC号: 000-000-0
• MDL号: MFCD00041206
• Beilstein号: 3955637
• PubChem SID: 160971922; 24278754
• PubChem CID: 1359

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1398673
• LogD (pH = 7.4): 2.582027
• Log P: 2.6142588
• 摩尔折射率: 59.9801 cm^3
• 极化性: 18.478657 Å^3
• 极化表面积: 17.82 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: 43-45°C; 50-53°C; 51-53°C
• 沸点: 75°C/0.025mm; 75°C/0.25mm; 75°C/0.025mm

安全信息

• 保存注意事项: Irritant; IRRITANT, LIGHT SENSITIVE; Light Sensitive
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

药理学性质

• 相关基因信息: human ... NOS1(4842), NOS2(4843), NOS2B(201288), NOS2C(645740), NOS3(4846)

产品相关信息

• 纯度: 98%; 98+%

详细说明

Sigma Aldrich - T7313

Biochem/physiol Actions
Potent nitric oxide synthase inhibitor. Because of the putative involvement of nitric oxide in depression and stress syndromes, TRIM was studied for its antidepressant effects, and found to reduce manifestations of stress in an animal model as well as fluoxetine.1