aminoformonitrile

• ChemBase编号: 2404
• 分子式: CH2N2
• 平均质量: 42.03998
• 单一同位素质量: 42.02179807
• SMILES: NC#N
• Canonical SMILES: NC#N
• InChI: InChI=1S/CH2N2/c2-1-3/h2H2
• InChIKey: XZMCDFZZKTWFGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: aminoformonitrile
• IUPAC传统名: cyanamide
• 别名: 氨基腈; 碳二亚胺; 氰胺; 氰胺 溶液; 氨基氰; Amidocyanogen; carbamonitriln; carbimidn; carbodiimidn; cyanoaminn; cyanoazann; N-cyanoaminn; cyanogenamidn; cyanogen amidn; cyanogen nitridn; diiminomethann; hydrogen cyanamidn; methane diimide; Cyanamide; Hydrogen cyanamide; Cyanamide; CYANAMIDE, 50% AQUEOUS SOLUTION; Cyanamide solution; Carbimide

登记号

• CAS号: 420-04-2
• EC号: 206-992-3
• MDL号: MFCD00007572
• Beilstein号: 1732569
• 默克索引号: 142684
• PubChem SID: 160965855; 24893106; 24851270; 46506862
• PubChem CID: 9864
• CHEBI ID: 16698
• CHEMBL: 56279
• Chemspider ID: 9480
• DrugBank ID: DB02679
• KEGG ID: D00123
• 美国药典/FDA物质标识码: 21CP7826LC
• 维基百科标题: Cyanamide

理论计算性质

JChem

• Acid pKa: 10.868943
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.64494234
• LogD (pH = 7.4): -0.64494234
• Log P: -0.64494234
• 摩尔折射率: 10.8777 cm^3
• 极化性: 3.6036916 Å^3
• 极化表面积: 49.81 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.86
• LOG S: -0.19
• 溶解度: 2.74e+01 g/l

分子性质

理化性质

• 溶解度: 85 g/100 ml (25 °C) in water; ethanol: soluble100 mg/mL, clear to hazy; soluble in organic solvents
• 外观: Crystalline solid
• 熔点: 43-47°C; 44 °C; 44-46°C; 45°C; 45-46 °C(lit.)
• 沸点: 132-138°C; 132-138°C/12mm; 260 °C (decomp.); 83 °C at 6.7 Pa; 140 °C at 2.5 kPa; 83 °C/0.5 mmHg(lit.)
• 闪点: 141 °C; 141°C; 141°C(285°F); 285.8 °F
• 密度: 1.082 g/mL at 25 °C; 1.28 g/cm^3; 1.28 g/ml; 1.282
• 折射率: n20/D 1.405

安全信息

• 保存注意事项: Light Sensitive & Hygroscopic; Toxic/Harmful/Irritant/Light Sensitive/Hygroscopic/Store under Argon/Keep Cold
• RTECS编号: GS5950000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 2810; 2811; UN2923
• 德国WGK号: 2
• 联合国危险货物等级: 6.1; 8
• 联合国危险货物包装类别(PG): 2; 3; III
• 危险公开号: 21-25-36/38-43; R:21-25-36/38-43; R21, R25, R36/38, R43
• 安全公开号: 26-36/37-45; 3-22-36/37-45; S:3-22-45-36/37; S1/2, S3, S22, S36/37, S45
• TSCA收录: 是
• 欧盟危险品索引: 615-013-00-2
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• NFPA704:
  

  1

  4

  3
• GHS危险声明: H301-H311-H315-H317-H319; H301-H312-H315-H317-H319; H301-H312-H319-H317-H314
• GHS警示性声明: P261-P280H-P235-P305+P351+P338-P309-P310; P280-P301 + P310-P305 + P351 + P338; P280-P301 + P310-P305 + P351 + P338-P312
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2810 6.1/PG 2; UN 2811 6.1/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 98+%, stab.; 99%
• 浓度: 50 wt. % in H2O
• 其他组分: stabilizer
• 线性分子式: NCNH2

详细说明

MP Biomedicals - 05202128

MP Biomedicals Rare Chemical collection

DrugBank - DB02679

• Drug Groups: experimental
• Description: A cyanide compound which has been used as a fertilizer, defoliant and in many manufacturing processes. It often occurs as the calcium salt, sometimes also referred to as cyanamide. The citrated calcium salt is used in the treatment of alcoholism. [PubChem]

Sigma Aldrich - 187364

包装
5, 25, 100, 250 g in glass bottle

Sigma Aldrich - C87908

包装
1 kg in glass bottle
100, 250 g in glass bottle

参考文献

• One-carbon fragment which can behave as a nucleophile or an electrophile. Alkylating agents give N,N-dialkyl cyanamides which readily undergo hydrolysis to dialkylamines: Synthesis, 882 (1978).
• Useful building block for heterocyclic synthesis. Reaction with o-phenylenediamines gives 2-aminobenzimidazoles: Angew. Chem. Int. Ed., 12, 841 (1973). With 4-(1-Cyclohexen-1-yl)morpholine, B22004, and elemental sulfur, a 2-aminothiazole is formed in good yield: J. Prakt. Chem., 312, 776 (1970):
  
• In the presence of NBS, undergoes addition to alkenes. The products are converted to N-cyanoaziridines by base: Tetrahedron Lett., 1125 (1970), or in the presence of acid, cyclization gives an imidazoline, which can be converted to the vic-diamine: J. Am. Chem. Soc., 105, 4106 (1983); Tetrahedron Lett., 25, 399 (1984):