4-(bromomethyl)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one

• ChemBase编号: 162974
• 分子式: C7H10BrNO3
• 平均质量: 236.0632
• 单一同位素质量: 234.98440519
• SMILES: n1(c(=O)c(c(o1)C)CBr)COC
• Canonical SMILES: COCn1oc(c(c1=O)CBr)C
• InChI: InChI=1S/C7H10BrNO3/c1-5-6(3-8)7(10)9(12-5)4-11-2/h3-4H2,1-2H3
• InChIKey: NXVLWEJLMUHPTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(bromomethyl)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1,2-oxazol-3-one
• IUPAC传统名: 4-(bromomethyl)-2-(methoxymethyl)-5-methyl-1,2-oxazol-3-one
• 别名: 4-(Bromomethyl)-2-(methoxymethyl)-5-methyl-3(2H)-isoxazolone; 4-Bromomethyl-2-methoxymethyl-5-methylisoxazolin-3-one

登记号

• CAS号: 153201-10-6
• PubChem SID: 162257109
• PubChem CID: 10922501

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7844898
• LogD (pH = 7.4): 0.7844898
• Log P: 0.7844898
• 摩尔折射率: 47.812 cm^3
• 极化性: 18.23843 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetonitrile; Chloroform; Dichloromethane; DMF; Ethanol; Ethyl Acetate; Methanol
• 外观: Colourless Oil