potassium 2-isocyanoacetate

• ChemBase编号: 142472
• 分子式: C3H2KNO2
• 平均质量: 123.15178
• 单一同位素质量: 122.97225999
• SMILES: [C-]#[N+]CC(=O)[O-].[K+]
• Canonical SMILES: [O-]C(=O)C[N+]#[C-].[K+]
• InChI: InChI=1S/C3H3NO2.K/c1-4-2-3(5)6;/h2H2,(H,5,6);/q;+1/p-1
• InChIKey: IWTQNSMPJLXKLL-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: potassium 2-isocyanoacetate
• IUPAC传统名: potassium 2-isocyanoacetate
• 别名: 2-异氰基乙酸钾; Isocyanoacetic acid potassium salt; Potassium 2-isocyanoacetate

登记号

• CAS号: 58948-98-4
• PubChem SID: 162236701
• PubChem CID: 15430233

理论计算性质

• Acid pKa: 0.41364756
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -5.9980135
• LogD (pH = 7.4): -6.009742
• Log P: -2.4804256
• 摩尔折射率: 38.4333 cm^3
• 极化性: 7.084376 Å^3
• 极化表面积: 44.49 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 75-81 °C

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22-36/37/38
• 安全公开号: 26-36/37
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302 + H312 + H332-H315-H319-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 85%
• 级别: technical grade
• Empirical Formula (Hill Notation): C3H2KNO2

详细说明

Sigma Aldrich - 705438

包装
1, 5 g in glass bottle
Application
Reagent for:
• Carbene insertion reactions as a cleanup procedure to remove ruthenium carbene catalysts from metathesis reaction products1
• Preparation of carbonyl complexes of group IVB metals2
• Preparation of peptides via ammonium chloride-promoted Ugi reaction3
Citation
French, J., Diver, S.; Potassium 2-Isocyanoacetate e-EROS, 03-15-2012 Web Publication