2-chloropyridine-3-carbonyl chloride

• ChemBase编号: 60387
• 分子式: C6H3Cl2NO
• 平均质量: 176.00012
• 单一同位素质量: 174.95916908
• SMILES: c1(C(=O)Cl)c(nccc1)Cl
• Canonical SMILES: ClC(=O)c1cccnc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-4(6(8)10)2-1-3-9-5/h1-3H
• InChIKey: RXTRRIFWCJEMEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloropyridine-3-carbonyl chloride
• IUPAC传统名: 2-chloropyridine-3-carbonyl chloride
• 别名: 2-氯烟酰氯; 2-Chloronicotinoyl chloride; 2-Chloropyridine-3-carbonyl chloride; 2-Chloropyridine-3-carbonyl chloride; 2-Chloro-3-(chlorocarbonyl)pyridine; 2-Chloronicotinoyl chloride 98+%; 2-Chloronicotinoyl chloride; 2-Chloro-3-pyridinecarbonyl Chloride; 2-Chloronicotinic Chloride; 2-Chloronicotinyl Chloride; 2-Chloronictinoyl Chloride; 2-Chloropyridine-3-carboxylic Acid Chloride; 2-Chloronicotinoyl chloride

登记号

• CAS号: 49609-84-9
• MDL号: MFCD00051677
• Beilstein号: 119022
• PubChem SID: 162026128; 24869336
• PubChem CID: 2774541

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7707069
• LogD (pH = 7.4): 1.7707077
• Log P: 1.7707078
• 摩尔折射率: 40.8819 cm^3
• 极化性: 15.246618 Å^3
• 极化表面积: 29.96 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: 38-42°C; 39-44 °C(lit.); 39-45°C; 43 - 44°C
• 沸点: 98-100°C/2mm; 98-100°C/2mm
• 闪点: >110°C; 113 °C; 235.4 °F
• 疏水性(logP): 0.866

安全信息

• 保存注意事项: Corrosive/Moisture Sensitive/Air Sensitive/Store under Argon/Keep Cold; IRRITANT; Moisture Sensitive
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 34
• 安全公开号: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 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 3261 8/PG 2

产品相关信息

• 纯度: 95%; 98%; 98+%
• Empirical Formula (Hill Notation): C6H3Cl2NO

详细说明

Sigma Aldrich - 458821

包装
5, 25 g in glass bottle

Toronto Research Chemicals - C373700

An intermediate of synergistic pesticide Boscalid. Also, used in the preparation of thieno[2.3-b]pyrrole derivatives as cannabinoid receptor agonists useful in mono- and combination therapy of diseases.

参考文献

• Granger, D., et al.: Arthritis Rheum., 37, 1053 (1994)
• Robinson, R., et al.: J. Med. Chem., 39, 10 (1994)