4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde

• ChemBase编号: 80629
• 分子式: C10H11NO2
• 平均质量: 177.19984
• 单一同位素质量: 177.0789786
• SMILES: N1(c2ccc(cc2OCC1)C=O)C
• Canonical SMILES: O=Cc1ccc2c(c1)OCCN2C
• InChI: InChI=1S/C10H11NO2/c1-11-4-5-13-10-6-8(7-12)2-3-9(10)11/h2-3,6-7H,4-5H2,1H3
• InChIKey: WJHBKMPLXRGBGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde
• IUPAC传统名: 4-methyl-2,3-dihydro-1,4-benzoxazine-7-carbaldehyde
• 别名: 3,4-Dihydro-7-formyl-4-methyl-2H-1,4-benzoxazine; 3,4-Dihydro-4-methyl-2H-1,4-benzoxazine-7-carboxaldehyde; 4-methyl-3,4-dihydro-2H-1,4-benzoxazine-7-carbaldehyde

登记号

• CAS号: 141103-93-7
• MDL号: MFCD02681912
• PubChem SID: 162067749
• PubChem CID: 2776404

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4645929
• LogD (pH = 7.4): 1.4645958
• Log P: 1.4645958
• 摩尔折射率: 51.5648 cm^3
• 极化性: 18.8352 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 69-71°C

安全信息

• 保存注意事项: Irritant/Store under Argon

产品相关信息

• 纯度: 97%