2,6-dichloro-4-(trifluoromethyl)pyridine

• ChemBase编号: 22251
• 分子式: C6H2Cl2F3N
• 平均质量: 215.9879896
• 单一同位素质量: 214.95163909
• SMILES: c1(cc(cc(n1)Cl)C(F)(F)F)Cl
• Canonical SMILES: FC(c1cc(Cl)nc(c1)Cl)(F)F
• InChI: InChI=1S/C6H2Cl2F3N/c7-4-1-3(6(9,10)11)2-5(8)12-4/h1-2H
• InChIKey: KVNQWVYYVLCZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dichloro-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2,6-dichloro-4-(trifluoromethyl)pyridine
• 别名: 2,6-二氯-4-(三氟甲基)吡啶; 4-Trifluoromethyl-2,6-dichloroprydine; 2,6-Dichloro-4-(trifluoromethyl)pyridine; 2,6-Dichloro-4-(trifluoromethyl)pyridine

登记号

• CAS号: 39890-98-7
• MDL号: MFCD00042246
• PubChem SID: 160985558
• PubChem CID: 520968

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2818656
• LogD (pH = 7.4): 3.2818656
• Log P: 3.2818656
• 摩尔折射率: 41.607 cm^3
• 极化性: 14.854162 Å^3
• 极化表面积: 12.89 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: 56-57 °C/10 mmHg; 56-57°C/10mm; 70-75°C/25mm; 70-75°C/25mm
• 闪点: 185 °F; 85 °C; 85°C
• 密度: 1.505; 1.505 g/mL at 25 °C
• 折射率: 1.473; n20/D 1.473

安全信息

• 保存注意事项: IRRITANT, TOXIC; Toxic/Irritant/Store under Argon
• 欧盟危险性物质标志: 有毒(Toxic) (T); X
• 联合国危险货物编号: 2810; 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): 3; III
• 危险公开号: 20/21/22-36/37/38; 25-36/37/38
• 安全公开号: 26-45; 9-26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H319-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 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 2810 6.1/PG 3

产品相关信息

• 纯度: 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H2Cl2F3N

详细说明

Sigma Aldrich - 700649

包装
1, 5 g in glass bottle
500 mg in glass bottle

Toronto Research Chemicals - D435910

A tri-substituted pyridine used in the preparation of pharmaceuticals agents with antitumor activities.