6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 10082
• 分子式: C7H3F3N2
• 平均质量: 172.1073296
• 单一同位素质量: 172.02483277
• SMILES: c1c(ncc(c1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(nc1)C(F)(F)F
• InChI: InChI=1S/C7H3F3N2/c8-7(9,10)6-2-1-5(3-11)4-12-6/h1-2,4H
• InChIKey: ZBLULFJVRGVQAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 5-氰基-2-三氟甲基吡啶; 6-(三氟甲基)烟酸腈; 6-(Trifluoromethyl)pyridine-3-carbonitrile; 5-Cyano-2-(trifluoromethyl)pyridine; 5-Cyano-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)nicotinonitrile; 5-Cyano-2-(trifluoromethyl)pyridine; 6-(Trifluoromethyl)nicotinonitrile 98%; 6-(Trifluoromethyl)nicotinonitrile; 6-(Trifluoromethyl)pyridine-3-carbonitrile

登记号

• CAS号: 216431-85-5
• EC号: 000-000-0
• MDL号: MFCD03001347
• Beilstein号: 8199624
• PubChem SID: 160973389; 24883077
• PubChem CID: 2777554

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8753684
• LogD (pH = 7.4): 1.8753684
• Log P: 1.8753684
• 摩尔折射率: 35.2244 cm^3
• 极化性: 12.590818 Å^3
• 极化表面积: 36.68 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

• 熔点: 37-40°C; 37-40°C; 37-41 °C(lit.); 37-41°C
• 闪点: 179.6 °F; 82 °C; 82.2°C

安全信息

• 保存注意事项: Very Toxic/Irritant/Corrosive/Store under Argon
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+); X
• 联合国危险货物编号: 2811; UN3439
• 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): 2; III
• 危险公开号: 20/21/22-36/37/38; 28-37/38-41-43
• 安全公开号: 26-28-36/37/39-45; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H300-H315-H317-H318-H335; H331-H302-H312-H315-H319-H335
• GHS警示性声明: P261-P264-P280-P301 + P310-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C7H3F3N2

详细说明

Sigma Aldrich - 640093

包装
1, 5 g in glass bottle