2-(chloromethyl)quinoline hydrochloride

• ChemBase编号: 87238
• 分子式: C10H9Cl2N
• 平均质量: 214.09116
• 单一同位素质量: 213.01120465
• SMILES: n1c2c(ccc1CCl)cccc2.Cl
• Canonical SMILES: ClCc1ccc2c(n1)cccc2.Cl
• InChI: InChI=1S/C10H8ClN.ClH/c11-7-9-6-5-8-3-1-2-4-10(8)12-9;/h1-6H,7H2;1H
• InChIKey: WDETYCRYUBGKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)quinoline hydrochloride
• IUPAC传统名: 2-(chloromethyl)quinoline hydrochloride
• 别名: α-氯喹哪啶 盐酸盐; 2-(氯甲基)喹啉 盐酸盐; 2-(Chloromethyl)quinoline hydrochloride; α-Chloroquinaldine hydrochloride; 2-(Chloromethyl)quinoline hydrochloride; alpha-Chloroquinaldine hydrochloride

登记号

• CAS号: 3747-74-8
• EC号: 223-145-3
• MDL号: MFCD00012734
• Beilstein号: 3565832
• PubChem SID: 24855111; 24892578; 162074353
• PubChem CID: 3083823

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7950428
• LogD (pH = 7.4): 2.7995565
• Log P: 2.7996144
• 摩尔折射率: 49.324 cm^3
• 极化性: 20.624895 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: 183 - 187°C; 183-187 °C(lit.); 184-187°C; 184-189 °C; 184-190°C
• 疏水性(logP): 2.591

安全信息

• 保存注意事项: Harmful/Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-38-41-43; 37/38-41-43
• 安全公开号: 24-26-37/39; 26-36/37/39
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H317-H318; H318-H315-H317-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥97.0% (AT); 95%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C10H8ClN · HCl

详细说明

Sigma Aldrich - C57103

包装
25 g in poly bottle
5 g in glass bottle

参考文献

• As with 2-(Chloromethyl)pyridine hydrochloride, A10226, lithiation of the free base can be effected at the methylene group. Quinolylaziridines are formed on subsequent reaction with imines: J. Org. Chem., 60, 2279 (1995).
• The free base has been used in the protection of OH groups as 2-quinolinylmethyl (Qm) ethers which can be cleaved by aerial oxidation in the presence of Cu(II): J. Org. Chem., 55, 5344 (1990), or by photolysis: Tetrahedron, 48, 10563 (1992). The protection of thiols has also been reported, as the Qm thioethers, which can be cleaved with Fe(III) or Cu(II): Chem. Lett., 803 (1993).