[3-(propan-2-yl)-1,2-oxazol-5-yl]methanol

• ChemBase编号: 30853
• 分子式: C7H11NO2
• 平均质量: 141.16774
• 单一同位素质量: 141.0789786
• SMILES: n1c(cc(o1)CO)C(C)C
• Canonical SMILES: OCc1onc(c1)C(C)C
• InChI: InChI=1S/C7H11NO2/c1-5(2)7-3-6(4-9)10-8-7/h3,5,9H,4H2,1-2H3
• InChIKey: VMKFKVLYULJWFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(propan-2-yl)-1,2-oxazol-5-yl]methanol
• IUPAC传统名: (3-isopropyl-1,2-oxazol-5-yl)methanol
• 别名: (3-isopropyl-5-isoxazolyl)methanol; (3-Isopropylisoxazol-5-yl)methanol; (3-Isopropyl-isoxazol-5-yl)-methanol

登记号

• CAS号: 14633-17-1
• MDL号: MFCD10001572
• PubChem SID: 160994160
• PubChem CID: 14439316

理论计算性质

• Acid pKa: 13.354669
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8653328
• LogD (pH = 7.4): 0.86533433
• Log P: 0.86533487
• 摩尔折射率: 37.9863 cm^3
• 极化性: 14.243269 Å^3
• 极化表面积: 46.26 Å^2
• 可自由旋转的化学键: 2
• 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

• Empirical Formula (Hill Notation): C7H11NO2

详细说明

Sigma Aldrich - CBR00160

Other Notes
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