(5,6,7,8-2H4)-2H-chromen-2-one

• ChemBase编号: 164999
• 分子式: C9H6O2
• 平均质量: 146.14274
• 单一同位素质量: 146.03677943
• SMILES: c1ccc2c(c1)oc(=O)cc2
• Canonical SMILES: O=c1ccc2c(o1)cccc2
• InChI: InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
• InChIKey: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5,6,7,8-^2H₄)-2H-chromen-2-one
• IUPAC传统名: (5,6,7,8-^2H₄)chromen-2-one
• 别名: 2H-1-Benzopyran-2-one-5,6,7,8-d4; 1,2-Benzopyrone-d4; 5,6-Benzo-2-pyrone-d4; Benzo-α-pyrone-d4; Coumarinic Anhydride-d4; NSC 8774-d4; Rattex-d4; cis-o-Coumarinic Acid-d4 Lactone; o-Hydroxycinnamic Acid-d4 Lactone; Coumarin-d4

登记号

• CAS号: 185056-83-1
• PubChem SID: 162259132
• PubChem CID: 56845950

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.7833596
• LogD (pH = 7.4): 1.7833596
• Log P: 1.7833596
• 摩尔折射率: 41.5486 cm^3
• 极化性: 15.714644 Å^3
• 极化表面积: 26.3 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

• 溶解度: Chloroform; Methanol
• 外观: White Solid
• 熔点: 61-62°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - C755382

Labelled Coumarin (C755380). Pharmaceutic aid (flavor). Found in tonka beans, levender oil, woodruff, sweet clover.

参考文献

• Hazleton, L., et al.: J. Pharmacol. Exp. Ther., 118, 348 (1956)
• Lake, B., et al.: Food Chem. Toxicol., 37, 423 (1956)
• Frerot, E., et al.: Flavour Fragrance J., 17, 218 (1956)
• Yang, Z., et al.: Food Chem., 114, 289 (1956)