3-bromo-4-methylpyridine

• ChemBase编号: 13763
• 分子式: C6H6BrN
• 平均质量: 172.02254
• 单一同位素质量: 170.9683612
• SMILES: c1cncc(c1C)Br
• Canonical SMILES: Cc1ccncc1Br
• InChI: InChI=1S/C6H6BrN/c1-5-2-3-8-4-6(5)7/h2-4H,1H3
• InChIKey: GSQZOLXWFQQJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromo-4-methylpyridine
• IUPAC传统名: 3-bromo-4-methylpyridine
• 别名: 3-溴-4-甲基吡啶; 4-Methyl-3-bromopyridine; 3-Bromo-4-methylpyridine; 3-Bromo-4-picoline; 3-Bromo-4-picoline; 3-Bromo-4-methylpyridine 97%; 3-Bromo-4-methylpyridine; 3-Bromo-4-methylpyridine

登记号

• CAS号: 3430-22-6
• EC号: 000-000-0
• MDL号: MFCD00082592
• Beilstein号: 878354
• PubChem SID: 160977070; 24879007
• PubChem CID: 817630

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0118566
• LogD (pH = 7.4): 2.0374093
• Log P: 2.0377474
• 摩尔折射率: 36.5651 cm^3
• 极化性: 14.019607 Å^3
• 极化表面积: 12.89 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

• 溶解度: Ether; Ethyl Acetate
• 外观: Clear Liquid
• 沸点: 199-200 °C(lit.); 199-200°C; 199-200°C; 75°C/10mmHg.
• 闪点: 174.2 °F; 79 °C; 79°C; 79°C(174°F)
• 密度: 1.549; 1.549 g/mL at 25 °C(lit.)
• 折射率: 1.5600; 1.562; 1.5620; n20/D 1.56(lit.)
• 疏水性(logP): 2.091

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/38; 36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H311-H332-H315-H319-H227; H315-H319-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P361-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

产品相关信息

• 纯度: 95%; 96%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6BrN

详细说明

Sigma Aldrich - 548030

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B685565

An intermediate of pyridinyl pyrrole compounds as proton pump inhibitors with improved gastric acid secretion suppressive activity.

参考文献

• Tomasi, J., et al.: Chem. Rev., 105, 2999 (2005)
• Godula, K., et al.: Science, 312, 67 (2005)
• Davies, H., et al.: Nature, 451, 417 (2005)