2-(4-fluorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase编号: 8318
• 分子式: C8H7FO3
• 平均质量: 170.1377832
• 单一同位素质量: 170.0379223
• SMILES: c1c(ccc(c1)C(=O)C=O)F.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)F.O
• InChI: InChI=1S/C8H5FO2.H2O/c9-7-3-1-6(2-4-7)8(11)5-10;/h1-5H;1H2
• InChIKey: JZJXSEZCPBRRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-2-oxoacetaldehyde hydrate
• IUPAC传统名: 2-(4-fluorophenyl)-2-oxoacetaldehyde hydrate
• 别名: 4-氟苯甲酰甲醛水合物; 4-Fluorophenylglyoxal hydrate; 4-Fluorophenyl glyoxal hydrate; (4-Fluorophenyl)(oxo)acetaldehyde hydrate; 4-Fluorophenylglyoxal hydrate

登记号

• CAS号: 403-32-7; 447-43-8
• MDL号: MFCD01320770
• Beilstein号: 2354778
• PubChem SID: 160971625
• PubChem CID: 2737470

理论计算性质

• Acid pKa: 14.37218
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.763266
• LogD (pH = 7.4): 1.763266
• Log P: 1.763266
• 摩尔折射率: 37.5335 cm^3
• 极化性: 13.862284 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 80-82°C; 84-88°C; 92-96°C
• 沸点: 115°C/35mm

安全信息

• 保存注意事项: IRRITANT; Irritant
• RTECS编号: CY1440000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%; 98%, dry wt. basis

参考文献

• Aryl glyoxals have been used in the formation of 1,5-disubstituted hydantoins and thiohydantoins; J. Heterocycl. Chem., 18, 1651 (1981); the reaction was subsequently reported to be accelerated under solvent-free conditions using microwaves: Synthesis, 75 (2002).
• Also find extensive use in multi-component reactions to obtain a wide variety of heterocycles including butenolides: Org. Lett., 3, 2875 (2001); oxazoles via a Passerini reaction: Liebigs Ann. Chem., 1107 (1991), and pyrazines via a four-component Ugi reaction: Synthesis, 1553 (2003).