2-bromo-1-(4-chlorophenyl)ethan-1-one

• ChemBase编号: 53485
• 分子式: C8H6BrClO
• 平均质量: 233.48964
• 单一同位素质量: 231.92905449
• SMILES: C(=O)(c1ccc(cc1)Cl)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C8H6BrClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
• InChIKey: FLAYZKKEOIAALB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-(4-chlorophenyl)ethan-1-one
• IUPAC传统名: 2-bromo-1-(4-chlorophenyl)ethanone
• 别名: ω-溴-4-氯苯乙酮; 4-氯苯酰甲基溴; 2-溴-4′-氯苯乙酮; 2-溴-4'-氯苯乙酮; 2-Bromo-4'-chloroacetophenone; 2-Bromo-1-(4-chlorophenyl)ethanone; 4'-Chloro-2-bromoacetophenone; p-(Bromoacetyl)chlorobenzene; NSC 8452; 4-Chlorophenylacylbromide; ω-Bromo-4-chloroacetophenone; 4-Chlorophenacyl bromide; 2-Bromo-4′-chloroacetophenone; 2-Bromo-1-(4-chlorophenyl)ethanone; 2-bromo-1-(4-chlorophenyl)ethan-1-one; alpha-Bromo-4-chloroacetophenone; 2-Bromo-4'-chloroacetophenone; 2-Bromo-1-(4-chlorophenyl)ethan-1-one; 2-Bromo-4'-chloroacetophenone; 4-Chlorophenacyl bromide 98%; α-BROMO-p-CHLOROACETOPHENONE

登记号

• CAS号: 825-40-1; 536-38-9
• EC号: 208-631-5
• MDL号: MFCD00000625
• Beilstein号: 607603
• 默克索引号: 142153
• PubChem SID: 24846535; 162058248; 24850156
• PubChem CID: 68303

理论计算性质

• Acid pKa: 15.460036
• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.857777
• LogD (pH = 7.4): 2.857777
• Log P: 2.857777
• 摩尔折射率: 49.0023 cm^3
• 极化性: 18.749388 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: Dichloromethane; Ether; Ethyl Acetate; Methanol
• 外观: Crystalline Powder
• 熔点: 93-96 °C; 93-96 °C(lit.); 94-98°C; 96-97°C; 96-97°C

安全信息

• 保存注意事项: Corrosive/Lachrymatory/Keep Cold; IRRITANT
• RTECS编号: AM5978800
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C)
• 联合国危险货物编号: 3261; UN3261
• 德国WGK号: 2
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2; III
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314; H314-H318
• GHS警示性声明: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

产品相关信息

• 纯度: ≥98.0% (AT); 95+%; 97%; 98%
• 级别: purum
• 线性分子式: ClC6H4COCH2Br

详细说明

MP Biomedicals - 05215329

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 101273

包装
25, 100 g in glass bottle

参考文献

• Liedtke, A., et al.: J. Med. Chem., 52, 4968 (2009)