2-(trifluoromethyl)pyridine

• ChemBase编号: 10323
• 分子式: C6H4F3N
• 平均质量: 147.0978696
• 单一同位素质量: 147.02958379
• SMILES: c1cnc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccccn1)(F)F
• InChI: InChI=1S/C6H4F3N/c7-6(8,9)5-3-1-2-4-10-5/h1-4H
• InChIKey: ATRQECRSCHYSNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(trifluoromethyl)pyridine
• IUPAC传统名: 2-(trifluoromethyl)pyridine
• 别名: α,α,α-三氟-2-甲基吡啶; 2-三氟甲基吡啶; 2-(三氟甲基)吡啶; α,α,α-Trifluoro-2-picoline; 2-(Trifluoromethyl)pyridine; alpha,alpha,alpha-Trifluoro-2-picoline; 2-(Trifluoromethyl)pyridine

登记号

• CAS号: 368-48-9
• EC号: 000-000-0
• MDL号: MFCD02183562
• Beilstein号: 3112
• PubChem SID: 24883279; 160973630
• PubChem CID: 136199

理论计算性质

• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0192347
• LogD (pH = 7.4): 2.0192716
• Log P: 2.019272
• 摩尔折射率: 29.5028 cm^3
• 极化性: 10.718223 Å^3
• 极化表面积: 12.89 Å^2

分子性质

理化性质

• 沸点: 139-141 °C; 139-141°C; 139-141°C
• 闪点: 107.6 °F; 42 °C; 42°C(108°F)
• 密度: 1.275 g/mL at 25 °C; 1.28
• 折射率: 1.418; 1.4180; n20/D 1.419
• 疏水性(logP): 1.675

安全信息

• 保存注意事项: Flammable/Irritant; IRRITANT, FLAMMABLE
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-36/37/38
• 安全公开号: 16-26-36; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 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 1993 3/PG 3

产品相关信息

• 纯度: 95%; 95+%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C6H4F3N

详细说明

Sigma Aldrich - 643572

包装
1, 5 g in glass bottle

参考文献

• Lithiation with n-BuLi/LiOCH₂CH₂NMe₂ takes place at the 6-position, affording access to 6-substituted derivatives. With LiTMP (see 2,2,6,6-Tetramethylpiperidine, A18712), 3-lithiation occurs: Eur. J. Org. Chem., 1569 (2003).