1-methyl-1H-pyrazol-5-ol

• ChemBase编号: 53064
• 分子式: C4H6N2O
• 平均质量: 98.10324
• 单一同位素质量: 98.04801282
• SMILES: n1(nccc1O)C
• Canonical SMILES: Cn1nccc1O
• InChI: InChI=1S/C4H6N2O/c1-6-4(7)2-3-5-6/h2-3,7H,1H3
• InChIKey: CMXOTACIOGGSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-1H-pyrazol-5-ol
• IUPAC传统名: 2-methylpyrazol-3-ol
• 别名: 5-羟基-1-甲基吡唑; 5-羟基-1-甲基-1H-吡唑; 5-Hydroxy-1-methyl-1H-pyrazole; 5-Hydroxy-1-methylpyrazole; 5-Hydroxy-1-methyl-1H-pyrazole; 1-Methyl-1H-pyrazol-5-ol; 1-Methyl-1H-pyrazol-5-ol; 1-Methylpyrazol-5-ol; 1-Methyl-5-hydroxy-1H-pyrazole; 1-Methyl-5-hydroxypyrazole; 5-Hydroxy-1-methyl-5-pyrazole; 5-Hydroxy-1-methylpyrazole

登记号

• CAS号: 33641-15-5
• MDL号: MFCD05864418
• PubChem SID: 162057827; 24885676
• PubChem CID: 10986160

理论计算性质

• Acid pKa: 7.015978
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.17389399
• LogD (pH = 7.4): -0.323103
• Log P: 0.18683156
• 摩尔折射率: 36.1956 cm^3
• 极化性: 9.535934 Å^3
• 极化表面积: 38.05 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: 110-114 °C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-37/38-41
• 安全公开号: 26-39
• TSCA收录: false
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C4H6N2O

详细说明

Sigma Aldrich - 682055

包装
1 g in glass bottle

Toronto Research Chemicals - H948380

A pyrazole derivative used as an intermediate in the preparation of herbicides.