3-bromofuran

• ChemBase编号: 80499
• 分子式: C4H3BrO
• 平均质量: 146.97002
• 单一同位素质量: 145.93672672
• SMILES: o1cc(cc1)Br
• Canonical SMILES: Brc1cocc1
• InChI: InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H
• InChIKey: LXWLEQZDXOQZGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromofuran
• IUPAC传统名: 3-bromofuran
• 别名: 3-溴呋喃; β-Bromofuran; 3-Bromofuran; 3-Bromofuran, stabilized with Copper (0.1%), Furan (0.5%) and Sodium Hydrogen Carbonate (0.4%); 3-Bromofuran; 3-Furyl bromide; beta-Bromofuran

登记号

• CAS号: 22037-28-1
• EC号: 244-744-6
• MDL号: MFCD00005347
• Beilstein号: 105337
• PubChem SID: 24850584; 162067619
• PubChem CID: 89164
• Chemspider ID: 80460
• 维基百科标题: 3-Bromofuran

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 1.882244
• LogD (pH = 7.4): 1.882244
• Log P: 1.882244
• 摩尔折射率: 26.1942 cm^3
• 极化性: 10.210459 Å^3
• 极化表面积: 13.14 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

• 沸点: 102.5-102.6 °C; 102-104°C; 103 °C(lit.); 103°C
• 闪点: 3 °C; 3°C(37°F); 37.4 °F
• 密度: 1.635; 1.635 g/mL at 25 °C(lit.); 1.6606 @20 °C
• 折射率: 1.496; 1.4960; n20/D 1.496(lit.)
• 疏水性(logP): 2.181

安全信息

• 保存注意事项: Highly Flammable/Irritant/Light Sensitive/Store at -20°C
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 11; 11-36/37/38
• 安全公开号: 16-23-24/25; 9-16-26-37-60
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Danger
• GHS危险声明: H225; H225-H315-H319-H335
• GHS警示性声明: P210; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• 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 2
• 保存温度: -20°C

产品相关信息

• 纯度: 95%; 97%; 97%, stab. with 0.5% calcium carbonate
• Empirical Formula (Hill Notation): C4H3BrO

详细说明

Sigma Aldrich - 176524

包装
2.5, 10 g in glass bottle

Toronto Research Chemicals - B684510

3-Bromofuran is heterocyclic building block used in organic synthesis. 3-Bromofuran is one of the volatile metabolites discussed in studies for detecting and discriminating diseases of onion.

参考文献

• Prithiviraj, B. et al.: Eur. J. Plant Pathol., 110, 371 (2004)
• Precursor of 3-lithiofuran by treatment with n-BuLi at low temperatures. Isomerization to 2-lithiofuran tends to occur above -40^o: Tetrahedron, 46, 1199 (1990). With LDA at -78^o, selective 2-lithiation can be achieved to give 3-bromo-2-lithiofuran, which has been used in synthesis of phenethylthiazolylthiourea (PETT) analogues as potential HIV-1 reverse transcriptase inhibitors: J. Med. Chem., 39, 4261 (1996).