3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde

• ChemBase编号: 180185
• 分子式: C12H12F2O3
• 平均质量: 242.2186864
• 单一同位素质量: 242.07545068
• SMILES: c1(c(OCC2CC2)cc(C=O)cc1)OC(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)OCC1CC1)OC(F)F
• InChI: InChI=1S/C12H12F2O3/c13-12(14)17-10-4-3-9(6-15)5-11(10)16-7-8-1-2-8/h3-6,8,12H,1-2,7H2
• InChIKey: AHVVCELVGCPYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
• IUPAC传统名: 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzaldehyde
• 别名: 4-(Difluoromethoxy)-3-(cyclopropylmethoxy)benzaldehyde

登记号

• CAS号: 151103-09-2
• PubChem SID: 164236095
• PubChem CID: 18973698

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0777411
• LogD (pH = 7.4): 3.0777411
• Log P: 3.0777411
• 摩尔折射率: 57.5193 cm^3
• 极化性: 21.623442 Å^3
• 极化表面积: 35.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%