2-bromo-1-[4-(morpholin-4-yl)phenyl]ethan-1-one

• ChemBase编号: 92154
• 分子式: C12H14BrNO2
• 平均质量: 284.14906
• 单一同位素质量: 283.02079069
• SMILES: O=C(c1ccc(cc1)N1CCOCC1)CBr
• Canonical SMILES: BrCC(=O)c1ccc(cc1)N1CCOCC1
• InChI: InChI=1S/C12H14BrNO2/c13-9-12(15)10-1-3-11(4-2-10)14-5-7-16-8-6-14/h1-4H,5-9H2
• InChIKey: OUGMZFJPRSTGMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-1-[4-(morpholin-4-yl)phenyl]ethan-1-one
• IUPAC传统名: 2-bromo-1-[4-(morpholin-4-yl)phenyl]ethanone
• 别名: 2-bromo-1-(4-morpholinophenyl)-1-ethanone; 2-Bromo-4'-(morpholin-4-yl)acetophenone; 2-Bromo-1-[(4-morpholin-4-yl)phenyl]ethan-1-one; 4-(Morpholin-4-yl)phenacyl bromide 97%; 2-BroMo-1-(4-Morpholinophenyl)ethanone

登记号

• CAS号: 210832-85-2
• MDL号: MFCD03783555
• PubChem SID: 162078852
• PubChem CID: 2795357

理论计算性质

• Acid pKa: 15.964887
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.143275
• LogD (pH = 7.4): 2.1432757
• Log P: 2.1432757
• 摩尔折射率: 67.7006 cm^3
• 极化性: 25.261765 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 118-119°C

安全信息

• 保存注意事项: Corrosive/Air Sensitive/Lachrymatory/Keep Cold/Store under Argon

产品相关信息

• 纯度: 95%; 98%