1-(2,4-difluorophenyl)ethan-1-one

• ChemBase编号: 8598
• 分子式: C8H6F2O
• 平均质量: 156.1294464
• 单一同位素质量: 156.03867125
• SMILES: c1c(cc(c(c1)C(=O)C)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)C(=O)C
• InChI: InChI=1S/C8H6F2O/c1-5(11)7-3-2-6(9)4-8(7)10/h2-4H,1H3
• InChIKey: QEWHNJPLPZOEKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)ethan-1-one
• IUPAC传统名: 1-(2,4-difluorophenyl)ethanone
• 别名: 2',4'-二氟苯乙酮; 2′,4′-二氟苯乙酮; 1-(2,4-Difluorophenyl)ethan-1-one; 2',4'-Difluoroacetophenone 98%; 2',4'-Difluoroacetophenone; 2′,4′-Difluoroacetophenone; 2',4'-Difluoroacetophenone

登记号

• CAS号: 364-83-0
• EC号: 206-667-6
• MDL号: MFCD00151261
• Beilstein号: 1940741
• PubChem SID: 24856000; 160971905; 24862921
• PubChem CID: 67770

理论计算性质

• Acid pKa: 15.345399
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.8162972
• LogD (pH = 7.4): 1.8162972
• Log P: 1.8162972
• 摩尔折射率: 36.8936 cm^3
• 极化性: 13.511465 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

• 沸点: 80-81 °C/25 mmHg(lit.); 80-81°C/25mm; 80-81°C/25mm
• 闪点: 150.8 °F; 66 °C; 66°C; 66°C(150°F)
• 密度: 1.232; 1.234; 1.234 g/mL at 25 °C(lit.)
• 折射率: 1.488; 1.4880; n20/D 1.488; n20/D 1.488(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: true; 是
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335; H315-H319-H335-H227
• GHS警示性声明: P261-P305 + P351 + P338; P280G-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: ≥97.0% (GC); 98%
• 级别: technical
• 线性分子式: F2C6H3COCH3

详细说明

Sigma Aldrich - 264253

包装
1, 10 g in glass bottle

参考文献

• The 2-fluoro substituent can be displaced regioselectively with benzyl mercaptide. The resulting sulfide on treatment with sulfuryl chloride is converted to the sulfenyl chloride. Reaction with ammonia gives the sulfenamide which cyclizes spontaneously to the benzisothiazole: Tetrahedron Lett., 34, 6525 (1993):