acetic acid; methanimidamide

• ChemBase编号: 85800
• 分子式: C3H8N2O2
• 平均质量: 104.10782
• 单一同位素质量: 104.05857751
• SMILES: O=C(O)C.N=CN
• Canonical SMILES: CC(=O)O.NC=N
• InChI: InChI=1S/C2H4O2.CH4N2/c1-2(3)4;2-1-3/h1H3,(H,3,4);1H,(H3,2,3)
• InChIKey: XPOLVIIHTDKJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: acetic acid; methanimidamide
• IUPAC传统名: acetic acid; formamidine
• 别名: 乙酸甲脒; 醋酸甲脒; 甲脒 乙酸盐; 甲脒乙酸盐; Formamidinium acetate; Formamidine acetic acid salt; Formamidine acetate salt; Formamidine acetate; Imidoformamide acetate; Formamidine acetate

登记号

• CAS号: 40730-94-7; 3473-63-0
• EC号: 222-442-5
• MDL号: MFCD00012866
• Beilstein号: 3563488
• PubChem SID: 162072916; 24894786; 24871312
• PubChem CID: 160693

理论计算性质

• Acid pKa: 4.54344
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.2242727
• LogD (pH = 7.4): -2.9968748
• Log P: -0.22334571
• 摩尔折射率: 12.6437 cm^3
• 极化性: 5.030792 Å^3
• 极化表面积: 37.3 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: ~160 °C (dec.); 157-161°C; 158-161 °C (dec.)(lit.); ca 158°C dec.
• 密度: 1.124

安全信息

• 保存注意事项: Hygroscopic; Irritant/Hygroscopic/Moisture Sensitive/Store under Argon
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 43
• 安全公开号: 24-37; 36/37
• TSCA收录: 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H317; H317-H303-H313
• GHS警示性声明: P280; P280G-P262
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: ≥98.0% (NT); 98%; 99%
• 级别: purum
• 杂质: ≤0.5% formamide
• 线性分子式: HN=CHNH2 · CH3COOH

详细说明

MP Biomedicals - 05202152

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F15803

包装
100, 500 g in poly bottle
5 g in glass bottle

参考文献

• More convenient source of formamidine than the corresponding chloride in that it is non-hygroscopic and, being the salt of a weaker acid, can often be used in synthesis without the need to liberate the free base.
• Widely used in heterocyclic syntheses, for example of pyrimidine and imidazole derivatives.