2-chloropyrazine

• ChemBase编号: 7797
• 分子式: C4H3ClN2
• 平均质量: 114.53302
• 单一同位素质量: 113.99847579
• SMILES: Clc1cnccn1
• Canonical SMILES: Clc1cnccn1
• InChI: InChI=1S/C4H3ClN2/c5-4-3-6-1-2-7-4/h1-3H
• InChIKey: GELVZYOEQVJIRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloropyrazine
• IUPAC传统名: 2-chloropyrazine
• 别名: 2-氯吡嗪; 2-Chloro-pyrazine; 2-Chloropyrazine; 2-Chloropyrazine; Chloropyrazine

登记号

• CAS号: 14508-49-5; 14508-49-7
• EC号: 238-517-0
• MDL号: MFCD00006124
• Beilstein号: 107019
• PubChem SID: 24848054; 160971104
• PubChem CID: 73277

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.36212215
• LogD (pH = 7.4): 0.3621228
• Log P: 0.3621228
• 摩尔折射率: 27.6103 cm^3
• 极化性: 10.52418 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 153-154 °C(lit.); 153-154°C; 153-154°C; 153-154°C°C
• 闪点: 134.6 °F; 57 °C; 57°C°C; 57°C(134°F)
• 密度: 1.283; 1.283 g/mL at 25 °C(lit.); 1.284
• 折射率: 1.5320; 1.5370; 1.5390; n20/D 1.539(lit.)
• 疏水性(logP): 0.439

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: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: true; 是
• 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, 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%; 97%; 98%
• Empirical Formula (Hill Notation): C4H3ClN2

详细说明

Sigma Aldrich - 132489

Other Notes
残留物为水
包装
5, 25 g in glass bottle

参考文献

• The activated chlorine is readily displaced by nucleophiles. In an interesting synthesis of a fused pyridine, intramolecular cycloaddition is followed by elimination of HCN via a retro-Diels-Alder reaction: Tetrahedron, 44, 2977 (1988):
  
• Selectively metallated at the 3-position by LDA or Li tetramethylpiperidide. The lithio-derivative reacts with electrophiles in good yield: Synthesis, 881 (1988).