5-(chloromethyl)-3-(propan-2-yl)-1,2-oxazole

• ChemBase编号: 37927
• 分子式: C7H10ClNO
• 平均质量: 159.6134
• 单一同位素质量: 159.04509163
• SMILES: n1c(cc(o1)CCl)C(C)C
• Canonical SMILES: ClCc1onc(c1)C(C)C
• InChI: InChI=1S/C7H10ClNO/c1-5(2)7-3-6(4-8)10-9-7/h3,5H,4H2,1-2H3
• InChIKey: DXCHZEISFLMPFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-3-(propan-2-yl)-1,2-oxazole
• IUPAC传统名: 5-(chloromethyl)-3-isopropyl-1,2-oxazole
• 别名: 5-(Chloromethyl)-3-isopropylisoxazole; 5-(Chloromethyl)-3-isopropylisoxazole

登记号

• CAS号: 64988-71-2
• MDL号: MFCD09701716
• PubChem SID: 161001234
• PubChem CID: 12364602

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.2199242
• LogD (pH = 7.4): 2.2199266
• Log P: 2.2199268
• 摩尔折射率: 41.0373 cm^3
• 极化性: 15.461127 Å^3
• 极化表面积: 26.03 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

• 纯度: 98%
• Empirical Formula (Hill Notation): C7H10ClNO

详细说明

Sigma Aldrich - CBR00283

Other Notes
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