(2H4)-1H-imidazole

• ChemBase编号: 137000
• 分子式: C3H4N2
• 平均质量: 68.07726
• 单一同位素质量: 68.03744814
• SMILES: c1c[nH]cn1
• Canonical SMILES: c1ncc[nH]1
• InChI: InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)
• InChIKey: RAXXELZNTBOGNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (^2H₄)-1H-imidazole
• IUPAC传统名: (^2H₄)imidazole
• 别名: 咪唑-d4; Imidazole-d4; 1H-Imidazole-1,2,4,5-d4; Imidazole-d4

登记号

• CAS号: 6923-01-9
• MDL号: MFCD00082554
• PubChem SID: 162231266; 24862602; 24867362
• PubChem CID: 11701027

理论计算性质

• Acid pKa: 13.396939
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.69591075
• LogD (pH = 7.4): -0.24231982
• Log P: -0.14522421
• 摩尔折射率: 19.0128 cm^3
• 极化性: 7.1637588 Å^3
• 极化表面积: 28.68 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: 89-91 °C(lit.)
• 沸点: 256 °C(lit.)
• 闪点: 145 °C; 293 °F
• 质量偏移: M+4

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 3259
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 61-22-34
• 安全公开号: 53-26-36/37/39-45
• GHS危险品标识: GHS05; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H302-H314-H360D
• GHS警示性声明: P201-P280-P305 + P351 + P338-P310
• RID/ADR: UN 3259 8/PG 2

产品相关信息

• 同位素纯度: 95 atom % D; 98 atom % D
• Mol. Weight: mol wt 71.90 by atom % calculation; mol wt 72.02 by atom % calculation
• Empirical Formula (Hill Notation): C3D4N2

详细说明

Sigma Aldrich - 437298

包装
1 g in glass bottle

Toronto Research Chemicals - I350203

A labelled imidazole, a versatile heterocycle used in the preparation of various biologically active compounds such as the amino acid histidine and is present in many antifungal medication. It is also used extensively as a corrosion inhibitor on transitio

参考文献

• Arispe, N. et al.: Biophys. J., 95, 4879 (2008)
• Troesken, E.R. et al.: Endo. Res., 30, 387 (2008)
• Otmacic Curkovic, H. et al.: Corr. Sci., 51, 2342 (2008)