(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride

• ChemBase编号: 91063
• 分子式: C10H13ClO3
• 平均质量: 216.66142
• 单一同位素质量: 216.05532196
• SMILES: O1C(=O)[C@]2(C([C@]1(CC2)C(=O)Cl)(C)C)C
• Canonical SMILES: ClC(=O)[C@]12CC[C@](C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C10H13ClO3/c1-8(2)9(3)4-5-10(8,6(11)12)14-7(9)13/h4-5H2,1-3H3/t9-,10-/m0/s1
• InChIKey: PAXWODJTHKJQDZ-UWVGGRQHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
• IUPAC传统名: (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl chloride
• 别名: (1S,4R)-(-)-Camphanoyl chloride; [1S]-3-Oxo-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptane-1-carbonyl Chloride; (-)-(1S,4R)-Camphanoyl Chloride

登记号

• CAS号: 39637-74-6
• MDL号: MFCD00135626
• PubChem SID: 162077767
• PubChem CID: 12364936

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2617886
• LogD (pH = 7.4): 2.2617886
• Log P: 2.2617886
• 摩尔折射率: 50.7758 cm^3
• 极化性: 20.4906 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 1
• 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: Off-White Powder
• 熔点: 69-71°C; 69-71°C

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Irritant

详细说明

Apollo Scientific Ltd - OR6501T

An optically active resolving agent.

Toronto Research Chemicals - C165000

An optically active resolving agent.

参考文献

• Helv. Chim. Acta, 61, 2773 (1978)