1-bromoadamantane

• ChemBase编号: 80001
• 分子式: C10H15Br
• 平均质量: 215.1301
• 单一同位素质量: 214.03571248
• SMILES: BrC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: BrC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C10H15Br/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6H2
• InChIKey: VQHPRVYDKRESCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-bromoadamantane
• IUPAC传统名: 1-bromoadamantane
• 别名: 1-溴金刚烷; 1-bromoadamantane; 1-BROMO ADAMANTANE; 1-Adamantyl bromide; 1-Bromoadamantane

登记号

• CAS号: 768-90-1
• EC号: 212-200-7
• MDL号: MFCD00074721
• Beilstein号: 1098857
• PubChem SID: 162067121
• PubChem CID: 79106

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 3.1129165
• LogD (pH = 7.4): 3.1129165
• Log P: 3.1129165
• 摩尔折射率: 49.9126 cm^3
• 极化性: 19.623222 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 116-118°C; 117-121°C

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 98%; 99%

详细说明

MP Biomedicals - 05221753

MP Biomedicals Rare Chemical collection

参考文献

• Reduction with Tri-n-butyltin hydride, A13298, generates the 1-adamantyl radical which, e.g. adds to Michael acceptors in good yield: J. Org. Chem., 53, 1285 (1988).
• With activated Ca metal (prepared from CaBr₂ and Li biphenylide), forms an organocalcium reagent which reacts with ketones to give tertiary alcohols; the preparation and reactivity of these intermediates is discussed: Org. Synth. Coll., 9, 9 (1998).
• Undergoes Heck-type coupling with styrenes and arenes, catalyzed by Pd on carbon: Synthesis, 148 (1998).