3,5-dibromopyridine

• ChemBase编号: 13729
• 分子式: C5H3Br2N
• 平均质量: 236.89202
• 单一同位素质量: 234.8632231
• SMILES: c1(cncc(c1)Br)Br
• Canonical SMILES: Brc1cncc(c1)Br
• InChI: InChI=1S/C5H3Br2N/c6-4-1-5(7)3-8-2-4/h1-3H
• InChIKey: SOSPMXMEOFGPIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dibromopyridine
• IUPAC传统名: 3,5-dibromopyridine
• 别名: 3,5-二溴吡啶; 3,5-Dibromo-pyridine; NSC 6209; 3,5-Dibromopyridine; 3,5-Dibromopyridine

登记号

• CAS号: 625-92-3
• EC号: 210-916-4
• MDL号: MFCD00014634
• Beilstein号: 108477
• PubChem SID: 24847407; 24861148; 160977036
• PubChem CID: 69369

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2930095
• LogD (pH = 7.4): 2.2930777
• Log P: 2.2930787
• 摩尔折射率: 39.1467 cm^3
• 极化性: 15.432079 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: Chloroform; Methanol
• 外观: Light-Yellow Solid
• 熔点: 110 - 115°C; 110-113°C; 110-115 °C; 110-115 °C(lit.); 110-115°C; 111-112°C
• 疏水性(logP): 2.484

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: 20/21/22-36/37/38; 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-H335; 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: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0% (GC); 95%; 98%; 98+%; 99%
• 级别: puriss.
• Empirical Formula (Hill Notation): C5H3Br2N

详细说明

Sigma Aldrich - 120162

包装
10 g in glass bottle

参考文献

• With n-BuLi at -30 ^o, selective metallation occurs by exchange with one Br atom: J. Org. Chem., 16,1485 (1951). In contrast, using LDA in THF at -100 ^o, lithiation can be accomplished at the 4-position. Subsequent reaction with an electrophile can be followed by lithiation with n-BuLi to give 3-bromo-4,5-disubstituted pyridines: Tetrahedron Lett ., 37, 2565 (1996):