3,4-difluorobenzaldehyde

• ChemBase编号: 9038
• 分子式: C7H4F2O
• 平均质量: 142.1028664
• 单一同位素质量: 142.02302119
• SMILES: c1c(c(cc(c1)C=O)F)F
• Canonical SMILES: O=Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H4F2O/c8-6-2-1-5(4-10)3-7(6)9/h1-4H
• InChIKey: JPHKMYXKNKLNDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-difluorobenzaldehyde
• IUPAC传统名: 3,4-difluorobenzaldehyde
• 别名: 3,4-二氟苯甲醛; 3,4-Difluorobenzaldehyde; 3,4-Difluorobenzaldehyde 94%; 3,4-Difluorobenzaldehyde; 3,4-Difluorobenzaldehyde

登记号

• CAS号: 34036-07-2
• EC号: 422-180-3
• MDL号: MFCD00010328
• Beilstein号: 2241231
• PubChem SID: 24862939; 160972345; 24856058
• PubChem CID: 588088

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9711521
• LogD (pH = 7.4): 1.9711521
• Log P: 1.9711521
• 摩尔折射率: 33.0748 cm^3
• 极化性: 11.70488 Å^3
• 极化表面积: 17.07 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

• 外观: Light Yellow Clear Liquid
• 沸点: 180°C; 180°C; 66-67°C (dec)
• 闪点: 150.8 °F; 65°C; 66 °C; 69°C(156°F)
• 密度: 1.288; 1.288 g/mL at 25 °C(lit.)
• 折射率: 1.4990; 1.500; 1.5000; n20/D 1.5(lit.); n20/D 1.501
• 疏水性(logP): 1.877

安全信息

• 保存注意事项: Air Sensitive; Harmful/Irritant/Air Sensitive/Store under Argon; IRRITANT
• 欧盟危险性物质标志: X; 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 22-36/37/38; 36/37/38
• 安全公开号: 23-26-36/37; 26-36
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335-H227; H315-H319-H335
• GHS警示性声明: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: ≥95.0% (GC); 95%; 97%; 98%
• 级别: purum
• 线性分子式: F2C6H3CHO

详细说明

Sigma Aldrich - 265160

包装
5, 25 g in glass bottle

Toronto Research Chemicals - D445680

3,4-Difluorobenzaldehyde is used in the synthesis of fluorine-substituted analogs of Curcumin (C838500), as chemopreventive and/or therapeutic agents against cancers and/or against the development of drug-resistant cancer.

参考文献

• Martini, R., et al.: Chem. Res. Toxicol., 9, 268 (1996)