7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase编号: 59767
• 分子式: C11H12O3
• 平均质量: 192.21118
• 单一同位素质量: 192.07864424
• SMILES: c12c(C(=O)CC(O1)(C)C)ccc(c2)O
• Canonical SMILES: O=C1CC(C)(C)Oc2c1ccc(c2)O
• InChI: InChI=1S/C11H12O3/c1-11(2)6-9(13)8-4-3-7(12)5-10(8)14-11/h3-5,12H,6H2,1-2H3
• InChIKey: PHEWNYMTGPOCOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC传统名: 7-hydroxy-2,2-dimethyl-3H-1-benzopyran-4-one
• 别名: 7-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-one; 7-Hydroxy-2,2-dimethyl-2,3-dihydro-4H-chromen-4-one; 7-hydroxy-2,2-dimethylchroman-4-one

登记号

• CAS号: 17771-33-4
• MDL号: MFCD00100268
• PubChem SID: 162064530
• PubChem CID: 600902

理论计算性质

• Acid pKa: 7.8006997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7029976
• LogD (pH = 7.4): 1.5610026
• Log P: 1.7051502
• 摩尔折射率: 52.1022 cm^3
• 极化性: 20.147537 Å^3
• 极化表面积: 46.53 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: 168 - 170°C
• 疏水性(logP): 2.481

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds