3-(1H-pyrazol-3-yl)aniline

• ChemBase编号: 89653
• 分子式: C9H9N3
• 平均质量: 159.18786
• 单一同位素质量: 159.0796473
• SMILES: n1c(c2cc(ccc2)N)cc[nH]1
• Canonical SMILES: Nc1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)
• InChIKey: SXPNWQIDNWGAEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-3-yl)aniline; 3-(1H-pyrazol-5-yl)aniline
• IUPAC传统名: 3-(1H-pyrazol-3-yl)aniline; 3-(2H-pyrazol-3-yl)aniline
• 别名: 3-(1H-Pyrazol-5-yl)aniline; 3-(1H-pyrazol-5-yl)aniline; 3-(1H-pyrazol-3-yl)aniline; 3-(1H-Pyrazol-3-yl)aniline; 3-(3-Aminophenyl)-1H-pyrazole; [3-(1H-Pyrazol-5-yl)phenyl]amine

登记号

• CAS号: 89260-46-8
• MDL号: MFCD09055176; MFCD00665959
• PubChem SID: 162076516
• PubChem CID: 2735398

理论计算性质

• Acid pKa: 14.813702
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.0041146
• LogD (pH = 7.4): 1.0155717
• Log P: 1.0157304
• 摩尔折射率: 49.4595 cm^3
• 极化性: 19.260986 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137 - 139°C
• 分配系数: 1.788
• 疏水性(logP): 1.282

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
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C9H9N3

详细说明

Sigma Aldrich - CBR00402

Other Notes
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