2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetaldehyde

• ChemBase编号: 144104
• 分子式: C9H7NO3
• 平均质量: 177.15678
• 单一同位素质量: 177.04259309
• SMILES: c1ccc2c(c1)n(c(=O)o2)CC=O
• Canonical SMILES: O=CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C9H7NO3/c11-6-5-10-7-3-1-2-4-8(7)13-9(10)12/h1-4,6H,5H2
• InChIKey: WQBHOOOBGMMTRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetaldehyde
• IUPAC传统名: 2-(2-oxo-1,3-benzoxazol-3-yl)acetaldehyde
• 别名: (2-Oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde; (2-oxo-1,3-benzoxazol-3(2H)-yl)acetaldehyde

登记号

• CAS号: 13610-81-6
• MDL号: MFCD09864427
• PubChem SID: 162238321
• PubChem CID: 22405549

理论计算性质

• Acid pKa: 13.950893
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.51505977
• LogD (pH = 7.4): 0.51505977
• Log P: 0.51505977
• 摩尔折射率: 44.5393 cm^3
• 极化性: 17.10798 Å^3
• 极化表面积: 46.61 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): C9H7NO3

详细说明

Sigma Aldrich - CBR00550

Other Notes
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