2-fluoro-6-hydroxybenzaldehyde

• ChemBase编号: 68757
• 分子式: C7H5FO2
• 平均质量: 140.1118032
• 单一同位素质量: 140.02735762
• SMILES: C(=O)c1c(cccc1O)F
• Canonical SMILES: O=Cc1c(O)cccc1F
• InChI: InChI=1S/C7H5FO2/c8-6-2-1-3-7(10)5(6)4-9/h1-4,10H
• InChIKey: FZIBGCDUHZBOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-6-hydroxybenzaldehyde
• IUPAC传统名: 2-fluoro-6-hydroxybenzaldehyde
• 别名: 6-氟水杨醛; 6-Fluorosalicylaldehyde; 3-Fluoro-2-formylphenol; 2-Fluoro-6-hydroxybenzaldehyde 98%; 2-Fluoro-6-hydroxybenzaldehyde; 2-Fluoro-6-hydroxybenzaldehyde; 6-Fluorosalicylaldehyde; 6-Fluorosalicylaldehyde

登记号

• CAS号: 38226-10-7
• EC号: 000-000-0
• MDL号: MFCD01090996
• Beilstein号: 1935289
• PubChem SID: 162034487
• PubChem CID: 2737327

理论计算性质

• Acid pKa: 7.609551
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1715493
• LogD (pH = 7.4): 1.9681823
• Log P: 2.1748848
• 摩尔折射率: 34.8393 cm^3
• 极化性: 12.573045 Å^3
• 极化表面积: 37.3 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: 37-39°C; 37-39°C

安全信息

• 保存注意事项: Air Sensitive; IRRITANT; Irritant/Store under Argon
• 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: 95%; 95+%; 97%

详细说明

Toronto Research Chemicals - F595905

Used in the preparation of aromatic compounds as human PAI-1 inhibitors.

参考文献

• Stokes, N., et al.: J. Biol. Chem., 280, 39709 (2005)
• Jain, M., et al.: Eur. J. Med. Chem., 43, 880 (2005)