3-bromopyridine

• ChemBase编号: 64284
• 分子式: C5H4BrN
• 平均质量: 157.99596
• 单一同位素质量: 156.95271113
• SMILES: n1cc(Br)ccc1
• Canonical SMILES: Brc1cccnc1
• InChI: InChI=1S/C5H4BrN/c6-5-2-1-3-7-4-5/h1-4H
• InChIKey: NYPYPOZNGOXYSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromopyridine
• IUPAC传统名: 3-bromopyridine
• 别名: 3-溴吡啶; 3-Bromopyridine; 3-Pyridyl Bromide; NSC 3974; Pyridin-3-yl Bromide; m-Bromopyridine; 3-Bromopyridine

登记号

• CAS号: 626-55-1
• EC号: 210-952-0
• MDL号: MFCD00006373
• Beilstein号: 105880
• PubChem SID: 24851015; 24892040; 162030023
• PubChem CID: 12286

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.5208961
• LogD (pH = 7.4): 1.5242826
• Log P: 1.524326
• 摩尔折射率: 31.5239 cm^3
• 极化性: 12.286372 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; DMSO; Methanol
• 外观: Clear Pale Yellow Oil
• 熔点: -27°C; -27°C
• 沸点: 172-174°C; 172-174°C; 173 °C(lit.)
• 闪点: 125.6 °F; 52 °C; 52°C; 83°C(181°F)
• 密度: 1.617; 1.64; 1.64 g/mL at 25 °C(lit.)
• 折射率: 1.5700; n20/D 1.571; n20/D 1.571(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Flammable/Harmful/Irritant/Light Sensitive/Air Sensitive/Store under Argon; LIGHT SENSITIVE, IRRITANT-HARMFUL, FLAMMABLE
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1993; 2929; UN2810
• 德国WGK号: 3
• 联合国危险货物等级: 3; 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-22-36/37/38; 20/21/22-36/37/38; R:36/37/38
• 安全公开号: 26; 26-36/37; S:20-25-26-37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS02; GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H302-H315-H319-H335; H311-H302-H332-H315-H319-H335-H227
• GHS警示性声明: P261-P305 + P351 + P338; P280H-P305+P351+P338-P309-P310
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

产品相关信息

• 纯度: ≥97.0% (GC); 97%; 98%; 98+%; 99%
• 级别: purum
• Empirical Formula (Hill Notation): C5H4BrN

详细说明

MP Biomedicals - 05211789

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B80208

包装
5, 25, 100 g in glass bottle

Toronto Research Chemicals - B686740

Pyridine as novel substrate for regioselective oxygenation with aromatic peroxygenase from Agrocybe aegerita.

参考文献

• Colby, J., et al.: Biochem. J., 165, 395 (1977)
• Damani, L., et al.: Xenobiotica, 12, 527 (1977)
• Balzarini, J., et al.: J. Antimicrob. Chemother., 55, 135 (1977)
• Undergoes lithiation with LDA at low temperatures in the 4-position: Heterocycles, 35, 151 (1993). Formation of the Grignard by Mg exchange with i-PrMgCl: Tetrahdron Lett., 40, 4339 (1999). Transmetallation of the lithiated derivative with ZnCl₂ followed by treatment with an electrophile has been described, as a route to 4-substituted 3-bromopyridines: Org. Lett., 3, 835 (2001).