5-methyl-1H-pyrazole

• ChemBase编号: 34754
• 分子式: C4H6N2
• 平均质量: 82.10384
• 单一同位素质量: 82.0530982
• SMILES: n1[nH]c(cc1)C
• Canonical SMILES: Cc1ccn[nH]1
• InChI: InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
• InChIKey: XKVUYEYANWFIJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1H-pyrazole; 3-methyl-1H-pyrazole
• IUPAC传统名: 3-methyl-2H-pyrazole; tozasertib; 3-methyl-1H-pyrazole
• 别名: 3-甲基吡唑; 3-Methyl-1H-pyrazole; 5-Methylpyrazole; 5-Methyl-1H-pyrazole; 3-Methylpyrazole; 3-Methyl-1H-pyrazole; 3-Methylpyrazole

登记号

• CAS号: 1453-58-3; 88054-14-2
• EC号: 215-925-7
• MDL号: MFCD00005240; MFCD08685900
• Beilstein号: 1454
• PubChem SID: 160998061; 24897169
• PubChem CID: 15073

理论计算性质

• Acid pKa: 15.312246
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.40716955
• LogD (pH = 7.4): 0.4087794
• Log P: 0.40879998
• 摩尔折射率: 24.3369 cm^3
• 极化性: 8.895321 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: DMSO; Methanol
• 外观: Pale Pink Oil
• 沸点: 203-205°C; 204 °C(lit.)
• 闪点: 199.4 °F; 93 °C; 93°C(199°F)
• 密度: 1.02 g/mL at 25 °C(lit.); 1.020
• 折射率: 1.4960; n20/D 1.495(lit.)

安全信息

• 保存条件: Refrigerator
• 保存注意事项: IRRITANT
• RTECS编号: UQ7340000
• 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: 22-36/37/38; 22-36/38; R:22
• 安全公开号: 23-26-36/37; 26-36; S:36/37/39
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H227; H302-H315-H319-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C4H6N2

详细说明

MP Biomedicals - 05205523

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M75802

包装
5, 25 g in glass bottle

Toronto Research Chemicals - M320680

Its application as nitrification inhibitor of nitrogen fertilizers.

参考文献

• Williams, B., et al.: J. Soil Sci., 34, 113 (1983)
• Leinweber, P., et al.: Biol. Fertil. Soils, 20, 17 (1983)