5-methyl-2-(thiophen-2-yl)-1,3-oxazole-4-carbaldehyde

• ChemBase编号: 144160
• 分子式: C9H7NO2S
• 平均质量: 193.22238
• 单一同位素质量: 193.01974947
• SMILES: Cc1c(nc(o1)c1cccs1)C=O
• Canonical SMILES: O=Cc1nc(oc1C)c1cccs1
• InChI: InChI=1S/C9H7NO2S/c1-6-7(5-11)10-9(12-6)8-3-2-4-13-8/h2-5H,1H3
• InChIKey: ZFDVGEONFFIDAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-(thiophen-2-yl)-1,3-oxazole-4-carbaldehyde
• IUPAC传统名: 5-methyl-2-(thiophen-2-yl)-1,3-oxazole-4-carbaldehyde
• 别名: 5-Methyl-2-(2-thienyl)-1,3-oxazole-4-carbaldehyde; 5-methyl-2-(2-thienyl)-1,3-oxazole-4-carbaldehyde

登记号

• CAS号: 915923-87-4
• MDL号: MFCD08059784
• PubChem SID: 162238377
• PubChem CID: 28063458

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3036623
• LogD (pH = 7.4): 2.3036623
• Log P: 2.3036623
• 摩尔折射率: 60.1074 cm^3
• 极化性: 18.960974 Å^3
• 极化表面积: 43.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C9H7NO2S

详细说明

Sigma Aldrich - CBR00468

Other Notes
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