4-(chloromethyl)pyridine hydrochloride

• ChemBase编号: 11758
• 分子式: C6H7Cl2N
• 平均质量: 164.03248
• 单一同位素质量: 162.99555459
• SMILES: ClCc1ccncc1.Cl
• Canonical SMILES: ClCc1ccncc1.Cl
• InChI: InChI=1S/C6H6ClN.ClH/c7-5-6-1-3-8-4-2-6;/h1-4H,5H2;1H
• InChIKey: ZDHKVKPZQKYREU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)pyridine hydrochloride
• IUPAC传统名: 4-(chloromethyl)pyridine hydrochloride
• 别名: 4-(氯甲基)吡啶盐酸盐; 4-吡啶甲基氯 盐酸盐; 4-(氯甲基)吡啶 盐酸盐; 4-(Chloromethyl)pyridine hydrochloride; 4-Chloromethylpyridine hydrochloride; 4-Picolyl chloride hydrochloride; 4-(Chloromethyl)pyridine hydrochloride

登记号

• CAS号: 1822-51-1
• EC号: 217-350-7
• MDL号: MFCD00012826
• Beilstein号: 3689154
• PubChem SID: 24898533; 160975065
• PubChem CID: 74570

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.2329248
• LogD (pH = 7.4): 1.3411909
• Log P: 1.3428155
• 摩尔折射率: 33.768 cm^3
• 极化性: 13.085412 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: 166 - 173°C; 166-171°C; 166-173 °C(lit.); 169-171°C
• 疏水性(logP): 1.207

安全信息

• 保存注意事项: Corrosive; Hygroscopic; HYGROSCOPIC, CORROSIVE
• 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: 21/22-34-43; 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
• GHS警示词: Danger
• GHS危险声明: H301-H311-H317-H314-H318; 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (AT); 95%; 97%; 98%
• 级别: purum
• 成盐信息: HCl
• Empirical Formula (Hill Notation): C6H6ClN · HCl

详细说明

Sigma Aldrich - P43807

包装
10, 100 g in glass bottle

参考文献

• Reagent for protection of carboxyl termini of peptides as 4-picolyl esters, providing a polar 'handle' which aids in separation and purification of the peptide. The group can be introduced in the presence of a base, e.g. tetramethylguanidine, is stable to acid-catalyzed removal of Cbz protecting group and can be removed by base, Na in liquid ammonia or catalytic hydrogenolysis: J. Chem. Soc. (C), 1911 (1969); 46, 50 (1971). For use in conjunction with Amberlyst?15 resin in peptide synthesis, see: J. Chem. Soc., Chem. Commun., 1057 (1971). For an alternative means of introduction, see 4-Pyridinemethanol, A14698.
• As its free base, has been used for the protection of OH groups as 4-picolyl derivatives, relatively stable to acid (HF, TFA) but selectively cleaved by electrolytic reduction: J. Chem. Soc., Chem. Commun., 1123 (1972); Acta Chem. Scand. B, B37, 475 (1983); J. Chem. Res. (Synop.), 22 (1977). For use in the protection of the hydroxyl-substituted amino acids serine and threonine as their 4-picolyl ethers, see: J. Org. Chem., 53, 5386 (1988). In this case the group was cleaved by hydrogenolysis in AcOH. See also Appendix 6.