2-bromo-1-(2,4-dichlorophenyl)ethan-1-one

• ChemBase编号: 75909
• 分子式: C8H5BrCl2O
• 平均质量: 267.9347
• 单一同位素质量: 265.89008214
• SMILES: O=C(c1c(cc(cc1)Cl)Cl)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H5BrCl2O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
• InChIKey: DASJDMQCPIDJIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(2,4-dichlorophenyl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(2,4-dichlorophenyl)ethanone
• 别名: 2-溴-2′,4′-二氯苯乙酮; 2-Bromo-2',4'-dichloroacetophenone; α-Bromo-2,4-dichloroacetophenone; ω-Bromo-2,4-dichloroacetophenone; 2-Bromo-2',4'-dichloroacetophenone; 2,4-Dichlorophenacyl bromide; 2,4-Dichlorophenyl Bromomethyl Ketone; 2-Bromo-1-(2,4-dichlorophenyl)ethanone; 2',4'-Dichloro-2-bromoacetophenone; 2-Bromo-1-(2,4-dichlorophenyl)ethan-1-one; 2-Bromo-2',4'-dichloroacetophenone; 2,4-Dichlorophenacyl bromide 97%; 2-Bromo-2′,4′-dichloroacetophenone; 2-BROMO-2',4'-DICHLOROACETOPHENONE

登记号

• CAS号: 170894-53-8; 2631-72-3
• EC号: 220-116-7
• MDL号: MFCD00053005
• PubChem SID: 162040827; 24881564
• PubChem CID: 75828

理论计算性质

• Acid pKa: 14.972369
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.4618218
• LogD (pH = 7.4): 3.4618218
• Log P: 3.4618218
• 摩尔折射率: 53.8071 cm^3
• 极化性: 20.752779 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; Methanol
• 外观: Orange Oil
• 熔点: 25-29 °C(lit.); 25-29°C; 25-29°C
• 闪点: >110 °C; >110°C; >110°C(230°F); >230 °F

安全信息

• 保存条件: Refrigerator
• 保存注意事项: Corrosive/Lachrymatory/Light Sensitive/Keep Cold/Store under Argon
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: UN1759
• 德国WGK号: 3
• 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; 36/37/38
• 安全公开号: 20-26-36/37/39-45-60; 26-36
• TSCA收录: 否
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H315-H318-H335; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• 线性分子式: Cl2C6H3COCH2Br

详细说明

Sigma Aldrich - 595268

包装
1, 5 g in glass bottle

Toronto Research Chemicals - B683405

2-Bromo-2',4'-dichloroacetophenone is a metabolite of the insecticide Bromfenvinphos. It is also a useful intermediate in the preparation of substituted acetophenone derivatives.

参考文献

• Gwiazda, M. et al.: Organika, 85 (1976)
• Szatkowska, B. et al.: Food Chem. Toxicol., 49, 502 (1976)