2-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 22451
• 分子式: C7H4F3NO2
• 平均质量: 191.1073696
• 单一同位素质量: 191.01941303
• SMILES: c1cnc(c(c1)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1cccnc1C(F)(F)F
• InChI: InChI=1S/C7H4F3NO2/c8-7(9,10)5-4(6(12)13)2-1-3-11-5/h1-3H,(H,12,13)
• InChIKey: BFROETNLEIAWNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 2-三氟甲基烟酸; 2-(三氟甲基)吡啶-3-甲酸; 2-(三氟甲基)烟酸; 2-(Trifluoromethyl)pyridine-3-carboxylic acid; 2-(Trifluoromethyl)nicotinic acid; 2-(Trifluoromethyl)pyridine-3-carboxylic acid; 2-(Trifluoromethyl)nicotinic acid; 2-(Trifluoromethyl)pyridine-3-carboxylic acid; 2-(Trifluoromethyl)nicotinic acid; 2-Trifluoromethylnicotinic acid; 2-(Trifluoromethyl)-3-pyridinecarboxylic Acid; 2-(Trifluoromethyl) Nicotinic Acid

登记号

• CAS号: 131747-43-8
• MDL号: MFCD01862052
• PubChem SID: 160985758; 24885627
• PubChem CID: 2777547

理论计算性质

• Acid pKa: 3.5993862
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21937098
• LogD (pH = 7.4): -1.6664971
• Log P: 1.6768551
• 摩尔折射率: 36.759 cm^3
• 极化性: 13.293023 Å^3
• 极化表面积: 50.19 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: 184-188 °C; 184-188°C; 185-187°C; 187 - 189°C
• 疏水性(logP): 0.813

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H301; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P301 + P310
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C7H4F3NO2

详细说明

Sigma Aldrich - 681261

包装
500 mg in glass bottle

Toronto Research Chemicals - T791325

A intermediate for agrochemical fungicides.

参考文献

• Kobayashi, Y., et al.: Chem. Pharm. Bull., 20, 1839 (1972)