3,3-dibromo-1,1,1-trifluoropropan-2-one

• ChemBase编号: 8698
• 分子式: C3HBr2F3O
• 平均质量: 269.8426496
• 单一同位素质量: 267.83462331
• SMILES: C(Br)(Br)C(=O)C(F)(F)F
• Canonical SMILES: BrC(C(=O)C(F)(F)F)Br
• InChI: InChI=1S/C3HBr2F3O/c4-2(5)1(9)3(6,7)8/h2H
• InChIKey: HEPPAPZASXFWTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dibromo-1,1,1-trifluoropropan-2-one
• IUPAC传统名: 3,3-dibromo-1,1,1-trifluoropropan-2-one
• 别名: 1,1-二溴-3,3,3-三氟丙酮; 1,1-Dibromo-3,3,3-trifluoroacetone; 3,3-Dibromo-1,1,1-trifluoro-2-propanone; 1,1,1-Trifluoro-3,3-dibromoacetone; 3,3-Dibromo-1,1,1-trifluoropropan-2-one; 3,3-dibromo-1,1,1-trifluoropropan-2-one; 1,1-Dibromo-3,3,3-trifluoroacetone; 1,1-Dibromo-3,3,3-trifluoropropan-2-one; 1,1-Dibromo-3,3,3-trifluoroacetone 97%

登记号

• CAS号: 431-67-4
• MDL号: MFCD00041362
• Beilstein号: 636645
• PubChem SID: 160972005
• PubChem CID: 550523

理论计算性质

• Acid pKa: 9.253551
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.1860173
• LogD (pH = 7.4): 2.1800597
• Log P: 2.1860938
• 摩尔折射率: 32.814 cm^3
• 极化性: 12.734041 Å^3
• 极化表面积: 17.07 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

• 溶解度: Chloroform
• 外观: Light-Orange Liquid
• 沸点: 111-113°C; 111-113°C
• 闪点: none°C
• 折射率: 1.4297; 1.4305
• 疏水性(logP): 1.807

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Corrosive; KEEP COLD, LACHRYMATOR, TOXIC
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: UN3265
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): III
• 危险公开号: 34
• 安全公开号: 20-26-36/37/39-45-60
• TSCA收录: false; 否
• GHS危险品标识: GHS05
• GHS危险声明: H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

产品相关信息

• 纯度: 95%; 95+%; 97%

详细说明

MP Biomedicals - 05202633

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - PC2326

Treatment with sodium acetate readily forms trifluoropyruvaldehyde hydrate, a versatile intermediatesee: J. Org. Chem., 58, 4033 (1993).

Toronto Research Chemicals - D426150

Used in synthesis of 3,4-disubstituted pyrazole analogues as anti-tumor CDK inhibitors.

参考文献

• Fry, D., et al.: Mol. Cancer Ther., 3, 1427 (2004)
• Benson, C., et al.: Br. J. Cancer., 92, 7 (2004)
• Toogood, P., et al.: J. Med. Chem., 48, 2388 (2004)
• Huang, S., et al.: Bioorg. Med. Chem. Lett., 17, 1243 (2004)
• In the presence of aqueous NaOAc, readily forms trifluoropyruvaldehyde hydrate, which is a useful intermediate, e.g. in the synthesis of a fused pyrazine derivative: J. Org. Chem., 58, 4033 (1993).