5-methyl-1H-indazole

• ChemBase编号: 66643
• 分子式: C8H8N2
• 平均质量: 132.16252
• 单一同位素质量: 132.06874827
• SMILES: [nH]1ncc2cc(ccc12)C
• Canonical SMILES: Cc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C8H8N2/c1-6-2-3-8-7(4-6)5-9-10-8/h2-5H,1H3,(H,9,10)
• InChIKey: DCUNRLLJHAWKRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1H-indazole
• IUPAC传统名: 5-methyl-1H-indazole
• 别名: 5-甲基-1H-吲唑; 5-Methyl-1H-indazole; 5-Methyl-1H-indazole

登记号

• CAS号: 1776-37-0
• MDL号: MFCD01606235; MFCD01666235; MFCD20502623
• PubChem SID: 162032380
• PubChem CID: 12639189

理论计算性质

• Acid pKa: 12.503802
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.8096989
• LogD (pH = 7.4): 1.8097254
• Log P: 1.8097291
• 摩尔折射率: 41.1143 cm^3
• 极化性: 16.461151 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

• 熔点: 111°C
• 沸点: 165-190°C/1.5mm

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95%; 95+%
• Empirical Formula (Hill Notation): C8H8N2

详细说明

Sigma Aldrich - CBR00090

Other Notes
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