ammonium cyanosulfanide

• ChemBase编号: 105727
• 分子式: CH4N2S
• 平均质量: 76.12086
• 单一同位素质量: 76.00951914
• SMILES: [NH4+].[S-]C#N
• Canonical SMILES: [S-]C#N.[NH4+]
• InChI: InChI=1S/CHNS.H3N/c2-1-3;/h3H;1H3
• InChIKey: SOIFLUNRINLCBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ammonium cyanosulfanide
• IUPAC传统名: ammonium thiocyanate
• 别名: 硫氰酸铵; 硫氰酸铵, 0.1N 标准溶液; 硫氰酸铵, ACS; Ammonium thiocyanate; Ammonium thiocyanate, 0.1N Standardized Solution; Ammonium sulfocyanide; Thiocyanic acid ammonium salt; Ammonium thiocyanate, ACS; Ammonium rhodanide; AMMONIUM THIOCYANATE ACS REAGENT GRADE; AMMONIUM THIOCYANATE

登记号

• CAS号: 1762-95-4
• EC号: 217-175-6
• MDL号: MFCD00011428
• Beilstein号: 3595135
• 默克索引号: 14561
• PubChem SID: 162092575
• PubChem CID: 15666
• CHEBI ID: 30465
• Chemspider ID: 14901
• 维基百科标题: Ammonium_thiocyanate

理论计算性质

• Acid pKa: 0.49709612
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -0.6371734
• LogD (pH = 7.4): -0.63722837
• Log P: 0.5057529
• 摩尔折射率: 16.0894 cm^3
• 极化性: 5.888356 Å^3
• 极化表面积: 23.79 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: 128 g/100 mL (0 °C) in water; soluble in liquid ammonia, alcohol, acetone; Soluble in water, ethanol, methanol, ammonia, and acetone. Practically insoluble in CHCl3 and ethyl acetate.
• 外观: Colorless hygroscopic crystalline solid; Crystalline; Liquid
• 熔点: 147-149°C; 149.5°C; ca. 150 °C
• 沸点: 170 °C (decomp)
• 密度: 1.3 g/cm^3 at 20 °C; 1.305; 1.305 g/cm^3
• 蒸汽压: < 1 hPa at 20 °C

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: Light Sensitive & Hygroscopic
• RTECS编号: XK7875000; XN6465000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3077
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2X
• 危险公开号: 20/21/22-32-52/53; R:22-58-36/37/38
• 安全公开号: 13-36/37-46-61; S:25-26-36/37/39-61
• 美国ERG指导号: 171
• TSCA收录: 是
• GHS危险品标识: GHS06
• NFPA704:
  

  1

  2

  1
• GHS危险声明: H311-H302-H332-H402-H412
• GHS警示性声明: P261-P280-P361-P302+P352-P405-P501A

产品相关信息

• 纯度: ≥97.5%; 95+%; 97%; 97.5% min; 98+%
• 级别: ACS; REAGENT

详细说明

MP Biomedicals - 02193862

White powder

MP Biomedicals - 02193863

ACS Reagent Grade
Purity: >97.5%

参考文献

• In combination with CAN in t-butanol, epoxides are converted to thiiranes in high yield: Synthesis, 821 (1996). The same conversion can also be effected in the presence of SbCl₃ in acetonitrile: Indian J. Chem., 38B, 605 (1999). CAN also promotes the direct conversion of activated aryl systems, e.g. indoles, pyrroles and N,N-dialkylanilines to aryl thiocyanates: Tetrahedron Lett., 40, 1195 (1999).
• Thiocyanogen bromide can be generated in situ by reaction with bromine in acetic acid, e.g. in the thiocyanation of N,N-dimethylaniline to 4-N,N-dimethylaminophenylisothiocyanate: Org. Synth. Coll., 2, 574 (1943).
• Also useful for the conversion of arylamines to thioureas either indirectly via benzoyl isothiocyanate: Org. Synth. Coll., 3, 735 (1955), or directly, but in lower yield, by reaction of ammonium thiocyanate with the amine in the presence of HCl: Org. Synth. Coll., 4, 180 (1963).