2-bromo-4-methylpyridine

• ChemBase编号: 13648
• 分子式: C6H6BrN
• 平均质量: 172.02254
• 单一同位素质量: 170.9683612
• SMILES: n1c(Br)cc(cc1)C
• Canonical SMILES: Cc1ccnc(c1)Br
• InChI: InChI=1S/C6H6BrN/c1-5-2-3-8-6(7)4-5/h2-4H,1H3
• InChIKey: LSZMVESSGLHDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-4-methylpyridine
• IUPAC传统名: 2-bromo-4-methylpyridine
• 别名: 2-溴-4-甲基吡啶; 2-Bromo-4-methylpyridine 98%; 4-Methyl-2-bromopyridine; 2-Bromo-4-methylpyridine; 2-Bromo-4-picoline; 2-Bromo-4-methylpyridine; 2-Bromo-4-methylpyridine; 2-Bromo-4-picoline

登记号

• CAS号: 4926-28-7
• EC号: 000-000-0
• MDL号: MFCD00082590
• Beilstein号: 107331
• PubChem SID: 160976955; 24861720
• PubChem CID: 2734087

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2430248
• LogD (pH = 7.4): 2.2432663
• Log P: 2.2432694
• 摩尔折射率: 37.4073 cm^3
• 极化性: 14.066959 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

• 熔点: 290 - 292°C
• 沸点: 87 °C/10 mmHg(lit.); 87°C/10mm; 87°C/10mm
• 闪点: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• 密度: 1.545; 1.545 g/mL at 25 °C(lit.)
• 折射率: 1.561; 1.5610; 1.5630; n20/D 1.561(lit.)
• 疏水性(logP): 2.091

安全信息

• 保存注意事项: IRRITANT; 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; H315-H319-H335
• GHS警示性声明: P261-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 - 349984

包装
1, 10 g in glass bottle

Toronto Research Chemicals - B685575

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)