1,3,5-triazine

• ChemBase编号: 125113
• 分子式: C3H3N3
• 平均质量: 81.07602
• 单一同位素质量: 81.03269711
• SMILES: n1cncnc1
• Canonical SMILES: n1cncnc1
• InChI: InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H
• InChIKey: JIHQDMXYYFUGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-triazine
• IUPAC传统名: 1,3,5-triazine
• 别名: 1,3,5-三嗪; 均三嗪; 1,3,5-三嗪; sym-Triazine; s-Triazine; Cyanidine; Hydrogen cyanide trimer; Vedita; 1,3,5-Triazine; 1,3,5-Triazine; s-Triazine; s-Triazine; 1,3,5-Triazine

登记号

• CAS号: 290-87-9
• EC号: 206-028-1
• MDL号: MFCD00006044
• Beilstein号: 104790
• PubChem SID: 24900055; 162219463
• PubChem CID: 9262
• CHEBI ID: 30259
• CHEMBL: 15698
• Chemspider ID: 8905
• 维基百科标题: 1,3,5-Triazine

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.14426799
• LogD (pH = 7.4): -0.14426798
• Log P: -0.14426798
• 摩尔折射率: 22.5216 cm^3
• 极化性: 7.684141 Å^3
• 极化表面积: 38.67 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: methanol: soluble0.1 g/mL, clear
• 外观: White crystalline solid
• 熔点: 77-83 °C (dec.); 77-83 °C (dec.)(lit.); 77-83°C dec.; 81-83 °C (355 K)
• 沸点: 114°C
• 密度: 1.380

安全信息

• 保存注意事项: Moisture Sensitive
• RTECS编号: XY2957000
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-37/38-41
• 安全公开号: 26-36/37/39-60; 26-39
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS06; GHS07
• GHS警示词: Danger
• 主要危害: Sensitive to water
• GHS危险声明: H301-H315-H335-H318; H302-H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (UV); 95+%; 96%; 97%
• 级别: purum
• Empirical Formula (Hill Notation): C3H3N3

详细说明

Sigma Aldrich - T46051

包装
1, 5 g in glass bottle

参考文献

• Formylating agent: useful replacement for HCN in the Gattermann reaction for the synthesis of aromatic aldehydes: J. Am. Chem. Soc., 76, 290 (1954); Angew. Chem. Int. Ed., 6, 940 (1969); Arch. Pharm., 302, 828 (1969); 304, 362 (1971); with reactive substrates, formylation can be accomplished without a catalyst.
• Also reacts with nucleophiles, e.g. amines, which has been utilized in a quinazoline synthesis: J. Chem. Soc. (C), 1282 (1969):