3,5-dimethyl-1H-pyrazole

• ChemBase编号: 54089
• 分子式: C5H8N2
• 平均质量: 96.13042
• 单一同位素质量: 96.06874827
• SMILES: Cc1cc([nH]n1)C
• Canonical SMILES: Cc1[nH]nc(c1)C
• InChI: InChI=1S/C5H8N2/c1-4-3-5(2)7-6-4/h3H,1-2H3,(H,6,7)
• InChIKey: SDXAWLJRERMRKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1H-pyrazole, 3,5-dimethyl-
• 别名: 3,5-二甲基吡唑; 3,5-二甲基-1H-吡唑; 3,5-Dimethyl-1H-pyrazole; 3,5-Dimethylpyrazole; 3,5-Dimethyl-1H-pyrazole; 3,5-Dimethyl-1H-pyrazole 99%

登记号

• CAS号: 67-51-6
• EC号: 200-657-5
• MDL号: MFCD00005243
• Beilstein号: 106325
• PubChem SID: 24893551; 24865998; 24845669; 162058852
• PubChem CID: 6210

理论计算性质

• Acid pKa: 15.397333
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.6038904
• LogD (pH = 7.4): 0.60830474
• Log P: 0.6083613
• 摩尔折射率: 29.4866 cm^3
• 极化性: 10.657023 Å^3
• 极化表面积: 28.68 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
• 熔点: 105-108 °C(lit.); 105-108°C; 105-108°C; 106-108 °C
• 沸点: 218 °C(lit.); 218°C; 218°C

安全信息

• 保存注意事项: Harmful/Irritant/Light Sensitive; IRRITANT
• RTECS编号: UQ6477600
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: false; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥99.0% (GC); 95+%; 98%; 99%
• 级别: produced by Wacker
• Empirical Formula (Hill Notation): C5H8N2

详细说明

Sigma Aldrich - D182001

包装
5, 100 g in glass bottle
Application
用于制备吡唑配合物的常用试剂。1,2还用于制备具有抗菌活性的 N-1-取代衍生物。3

Sigma Aldrich - 41540

Other Notes
合成酸性吡唑化物，然后选择性还原为醛类1,2

参考文献

• The combination with Chromium(VI) oxide, 12522 is a valuable reagent for oxidation of primary and secondary alcohols to carbonyl compounds in very high yields: Tetrahedron Lett., 4499 (1973). With Pyridinium chlorochromate, A11752, allylic alcohols are oxidized selectively in the presence of secondary alcohols: J. Org. Chem., 48, 4766 (1983).
• Reaction of pyrazoles with malonic esters gives a family of cross-conjugated monomeric betaines: Synthesis, 629 (1989):