2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid

• ChemBase编号: 28676
• 分子式: C7H3F4NO2
• 平均质量: 209.0978328
• 单一同位素质量: 209.00999122
• SMILES: c1(c(c(ccn1)C(F)(F)F)C(=O)O)F
• Canonical SMILES: OC(=O)c1c(F)nccc1C(F)(F)F
• InChI: InChI=1S/C7H3F4NO2/c8-5-4(6(13)14)3(1-2-12-5)7(9,10)11/h1-2H,(H,13,14)
• InChIKey: ABXMDMDQUVWALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid
• 别名: 2-氟-4-(三氟甲基)烟酸; 2-氟-4-(三氟甲基)吡啶-3-羧酸; 2-氟-4-(三氟甲基)烟酸; 2-Fluoro-4-(trifluoromethyl)nicotinic acid; 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid; 2-Fluoro-4-(trifluoromethyl)pyridine-3-carboxylic acid, 97%; 2-Fluoro-4-(trifluoromethyl)nicotinic acid

登记号

• CAS号: 1040681-74-0
• MDL号: MFCD10687403
• PubChem SID: 160991983
• PubChem CID: 28307766

理论计算性质

• Acid pKa: 4.3938174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6903465
• LogD (pH = 7.4): -1.0651237
• Log P: 1.8276374
• 摩尔折射率: 38.3621 cm^3
• 极化性: 13.272541 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: 91-93°C; 95-100 °C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 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; P280G-P305+P351+P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H3F4NO2

详细说明

Sigma Aldrich - 707376

包装
1 g in glass bottle
250 mg in glass bottle