4-(benzyloxy)benzaldehyde

• ChemBase编号: 52039
• 分子式: C14H12O2
• 平均质量: 212.24388
• 单一同位素质量: 212.08372962
• SMILES: C(=O)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: O=Cc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C14H12O2/c15-10-12-6-8-14(9-7-12)16-11-13-4-2-1-3-5-13/h1-10H,11H2
• InChIKey: ZVTWZSXLLMNMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)benzaldehyde
• IUPAC传统名: 4-(benzyloxy)benzaldehyde
• 别名: 4-苄氧基苯甲醛; 4-Benzyloxybenzaldehyde; 4-(Benzyloxy)benzaldehyde; 4-(Phenylmethoxy)benzaldehyde; NSC 131669; NSC 28298; p-(Benzyloxy)benzaldehyde; 4-(Benzyloxy)benzaldehyde; 4-(Benzyloxy)benzaldehyde; 4-Benzyloxybenzaldehyde

登记号

• CAS号: 4397-53-9
• EC号: 224-527-2
• MDL号: MFCD00003387
• Beilstein号: 1242385
• PubChem SID: 162056802; 24847583; 24848263
• PubChem CID: 78109

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2525501
• LogD (pH = 7.4): 3.2525501
• Log P: 3.2525501
• 摩尔折射率: 63.7178 cm^3
• 极化性: 24.341345 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 69-74°C; 71-74 °C; 71-74 °C(lit.); 72-74°C; 73 - 74°C
• 沸点: 197-199°C/20mm
• 疏水性(logP): 3.547

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false; 是
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (HPLC); 95%; 97%; 98%
• 级别: purum
• 线性分子式: C6H5CH2OC6H4CHO

详细说明

Sigma Aldrich - 123714

包装
25, 100 g in poly bottle

Toronto Research Chemicals - B285876

4-Benzyloxybenzaldehyde is a position isomer of the adenylyl cyclase activator 2-Benzyloxybenzaldehyde. 4-Benzyloxybenzaldehyde also has much less potent anticancer activity against HL-60 cells that its isomeric counterpart.

参考文献

• Lin, C. et al.: Bioorg. Med. Chem., 13, 1537 (2005)
• Chang, C.-Y. et al.: Bioorg. Med. Chem. Lett., 11, 1971 (2005)