3-(chloromethyl)pyridine hydrochloride

• ChemBase编号: 11777
• 分子式: C6H7Cl2N
• 平均质量: 164.03248
• 单一同位素质量: 162.99555459
• SMILES: Cl.c1cncc(c1)CCl
• Canonical SMILES: ClCc1cccnc1.Cl
• InChI: InChI=1S/C6H6ClN.ClH/c7-4-6-2-1-3-8-5-6;/h1-3,5H,4H2;1H
• InChIKey: UZGLOGCJCWBBIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(chloromethyl)pyridine hydrochloride
• IUPAC传统名: 3-(chloromethyl)pyridine hydrochloride
• 别名: 3-吡啶甲基氯 盐酸盐; 3-(氯甲基)吡啶 盐酸盐; 3-(氯甲基)吡啶 盐酸; 3-(Chloromethyl)pyridine hydrochloride; 3-(Chloromethyl)pyridine hydrochloride; 3-Picolyl chloride hydrochloride; 3-(Chloromethyl)pyridine hydrochloride 97%

登记号

• CAS号: 6959-48-4
• EC号: 230-150-4
• MDL号: MFCD00012818
• Beilstein号: 3689156
• PubChem SID: 24898530; 24855226; 160975084
• PubChem CID: 23394

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2702651
• LogD (pH = 7.4): 1.3418015
• Log P: 1.3428155
• 摩尔折射率: 33.768 cm^3
• 极化性: 13.08568 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

• 熔点: 136-142°C; 137-143 °C(lit.); 137-143°C; 141-144°C

安全信息

• 保存注意事项: Harmful/Corrosive/Irritant/Hygroscopic/Store under Argon; Hygroscopic; HYGROSCOPIC, CORROSIVE
• RTECS编号: US7000000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); X
• 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): 3; III
• 危险公开号: 21/22-34-40-43-68; 22-34
• 安全公开号: 24-26-36/37/39-45; 26-36/37/39-45
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H301-H311-H317-H314-H318-H341-H351; H302-H314
• GHS警示性声明: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-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 3

产品相关信息

• 纯度: ≥95% (AT); 96%; 97%; 98%
• 级别: purum
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C6H6ClN · HCl

详细说明

Sigma Aldrich - P43602

包装
5, 25 g in glass bottle

参考文献

• The free base can be lithiated at the methylene group by treatment with LDA in THF at -78^o. The resulting (3-pyridinylchloromethyl)lithium can be trapped by reaction with various electrophiles at low temperatures: J. Org. Chem., 61, 4148 (1996).