1-butyl-1H-imidazole

• ChemBase编号: 58826
• 分子式: C7H12N2
• 平均质量: 124.18358
• 单一同位素质量: 124.10004839
• SMILES: n1cn(cc1)CCCC
• Canonical SMILES: CCCCn1cncc1
• InChI: InChI=1S/C7H12N2/c1-2-3-5-9-6-4-8-7-9/h4,6-7H,2-3,5H2,1H3
• InChIKey: MCMFEZDRQOJKMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-1H-imidazole
• IUPAC传统名: 1-butylimidazole
• 别名: N-正丁基咪唑; 1-丁基咪唑; 1-Butyl-1H-imidazole; 1-(n-Butyl)imidazole; 1-Butyl-1H-imidazole; 1-Butylimidazole; Butylimidazole; N-Butyl-1H-imidazole; N-Butylimidazole; NSC 158165; 1-Butylimidazole; 1-Butylimidazole

登记号

• CAS号: 4316-42-1
• EC号: 224-335-9
• MDL号: MFCD00042753
• Beilstein号: 109499
• PubChem SID: 24861574; 162063589
• PubChem CID: 61347

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 0.8694749
• LogD (pH = 7.4): 1.3336389
• Log P: 1.4023509
• 摩尔折射率: 37.7831 cm^3
• 极化性: 14.426957 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Clear Colorless Oil
• 沸点: 114-116 °C/12 mmHg(lit.); 257°C; 257°C
• 闪点: 113 °C; 145°C(293°F); 235.4 °F
• 密度: 0.945 g/mL at 25 °C(lit.); 0.948
• 折射率: 1.4800; n20/D 1.480(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: TOXIC
• 欧盟危险性物质标志: 剧毒(Highly toxic) (T+); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 2690; UN2690
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 2; II
• 危险公开号: 26-37/38-41; 37/38-41
• 安全公开号: 26-28-36/37/39-45; 26-39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335; H330-H315-H335-H318
• GHS警示性声明: P260-P304+P340-P305+P351+P338-P320-P405-P501A; P261-P280-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
• RID/ADR: UN 2690 6.1/PG 2

产品相关信息

• 纯度: 95%; 97%; 98%; 99%
• Empirical Formula (Hill Notation): C7H12N2

详细说明

Sigma Aldrich - 348414

包装
25, 100 g in glass bottle

Toronto Research Chemicals - B692300

Used for preparation of substituted phenyl-containing imidazolium ionic liquid.

参考文献

• Peris, E., et al.: Coord. Chem. Rev., 248, 2239 (2004)
• Preferred ligand in a Cu(I)-catalyzed procedure for cyanation of heteroaryl bromides with potassium hexacyanoferrate(II), as an alternative to conventional routes with highly toxic metal cyanides: Synlett, 555 (2007).