4-bromo-1,5-dimethyl-1H-pyrazole

• ChemBase编号: 31996
• 分子式: C5H7BrN2
• 平均质量: 175.02648
• 单一同位素质量: 173.97926023
• SMILES: n1n(c(c(c1)Br)C)C
• Canonical SMILES: Cc1c(Br)cnn1C
• InChI: InChI=1S/C5H7BrN2/c1-4-5(6)3-7-8(4)2/h3H,1-2H3
• InChIKey: YWTIJBYUQXQACR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-bromo-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-bromo-1,5-dimethylpyrazole
• 别名: 4-Bromo-1,5-dimethyl-1H-pyrazole; 4-Bromo-1,5-dimethyl-1H-pyrazole

登记号

• CAS号: 5775-86-0
• MDL号: MFCD09759006
• PubChem SID: 160995303
• PubChem CID: 12615417

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.3693379
• LogD (pH = 7.4): 1.3694187
• Log P: 1.3694198
• 摩尔折射率: 47.7339 cm^3
• 极化性: 13.592788 Å^3
• 极化表面积: 17.82 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 98%; tech
• Empirical Formula (Hill Notation): C5H7BrN2

详细说明

Sigma Aldrich - CBR00142

Other Notes
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